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Analysis: ESI Positive mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10,16-Dihydroxyhexadecanoic acid-ME106704441449C0828511.72289.2373
(10S)-Juvenile hormone III acid diol-ME10666423724772C1650611.22271.1905
(10S)-Juvenile hormone III diol-ME10666510859043C1650512.01285.206
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluo...-ME106705228786C146647.94437.2363
11H-Benz[bc]aceanthrylene-ME106706164558C193350.8241.103
11-Methoxy-vinorine-ME1067075282058C1207315.92365.1886
1-(1-Oxopropyl)-1H-imidazole_1N-PropanoylimidazoleME10669477770C030071.15125.0713
1-(1-Oxopropyl)-1H-imidazole_2N-PropanoylimidazoleME10669577770C030076.28125.0713
1,2,3-Trihydroxybenzene1,2,3-TrihydroxybenzeneME1066961057C011080.79127.0393
1,2,6-Hexanetriol-ME1066977823C203346.95135.1018
1,2-Bis(chloromethoxy)ethane-ME10669861632C193482.14158.9966
1,3,8-NaphthalenertriolNaphthalene-1,3,8-triolME106699439428C0117312.54177.0548
1,3-Dichloro-2-propanol-ME1067007289C143991.31128.9861
1,4'-Bipiperidine-1'-carboxylic acid_1-ME10670111367848C1683611.51213.1598
1,4'-Bipiperidine-1'-carboxylic acid_2-ME10670211367848C1683611.16213.1598
1,4'-Bipiperidine-1'-carboxylic acid_3-ME10670311367848C168368.88213.1598
14-DihydroxycornestinCornexistinME1067085281160C0848311.94309.1308
17beta-Methylestra-1,3,5(10)-trien-3-ol17beta-Methylestra-1,3,5(10)-trien-3-olME10670911954100C1502010.69271.2057
1'-Acetoxychavicol acetate-ME106710119104C104269.17235.0942
1'-Acetoxyeugenol acetate1'-Acetoxyeugenol acetateME1067114484222C1042712.03265.1046
1-AMINOCYCLOPROPANE-1-CARBOXYLATE1-Aminocyclopropanecarboxylic acidME106713535C012340.79102.0555
1-Aminocyclopropane-1-carboxylate_11-Aminocyclopropanecarboxylic acidME106712535C012341.44102.0555
1-Aminocyclopropane-1-carboxylate_21-Aminocyclopropanecarboxylic acidME106714535C012342.11102.0555
1-Dehydro-9-fluoro-11-oxotestololactone-ME106715253326C1538715.59333.1514
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate-ME1067165281976C118110.77263.0076
1-Methyladenosine1-MethyladenosineME10671727476C024943.89282.1198
1-Octanal_1CaprylaldehydeME106718454C0154512.48129.1276
1-Octanal_2CaprylaldehydeME106719454C015459.11129.1276
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine-ME1067203983C1390313.84482.3611
1-OleoylglycerophosphocholineLPC 18:1/0:0ME1067215280634C0391613.21523.3593
1-Pyrroline-2-carboxylate_11-Pyrroline-2-carboxylic acidME106722440046C035642.01114.0554
1-Pyrroline-2-carboxylate_21-Pyrroline-2-carboxylic acidME106723440046C035641.25114.0555
1-Pyrroline-2-carboxylate_31-Pyrroline-2-carboxylic acidME106724440046C035643.15114.0554
21,22-Diprenylpaxilline_1-ME10673771745339C2056113.84572.3716
21,22-Diprenylpaxilline_2-ME10673871745339C2056113.41572.3718
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-...-ME106727256418C1505010.29191.0887
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid2,2-Dimethyl-8-prenylchromene 6-carboxylic acidME106728441962C0900310.55273.1485
2,3-Dihydroxybenzoate2-Pyrocatechuic acidME10672954675818C001962.64155.0348
2,3-Dimethylmaleate_1Dimethyl maleateME1067303032309C009220.79145.0496
2,3-Dimethylmaleate_2Dimethyl maleateME1067313032309C009221.9145.0496
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME10673256927717C199726.08247.1288
2,5-Dichloro-4-oxohex-2-enedioate2,5-Dichloro-4-oxohex-2-enedioateME1067335282172C128350.7226.9516
2,5-Dioxopentanoate-ME10673421872870C004331.66131.0342
2,5-Furandicarboxylate-ME10673576720C204502.05157.0133
2,6-Diamino-7-hydroxy-azelaic acid-ME106736443585C120259.13235.1307
2-Aceto-2-hydroxybutanoate2-AcetolactateME10673921C006590.86147.0653
2-Amino-1,2-bis(p-chlorophenyl)ethanol-ME106740411181C154278.54282.0421
2-Amino-9,10-epoxy-8-oxodecanoic acid_12-Amino-9,10-epoxy-8-oxodecanoic acidME106741443587C120278.3216.1229
2-Amino-9,10-epoxy-8-oxodecanoic acid_22-Amino-9,10-epoxy-8-oxodecanoic acidME106742443587C120278.61216.1231
2-Aminomuconate2-Aminomuconic acidME10674320849110C022201.18158.0449
2-Aminomuconate semialdehyde-ME1067445280625C038243.14142.05
2-Aminophenol_12-AminophenolME1067455801C019872.1110.0605
2-Aminophenol_22-AminophenolME1067465801C019871.67110.0605
2-(Biaryl)carbapenems-ME106725443582C120199.34175.5732
2'-Dehydrokanamycin A-ME10674771296164C2050912.87242.117
2'-DEOXYGUANOSINEDeoxyguanosineME106748187790C003305.91268.1041
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME106749-C0334314.84279.1591
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME106750-C0334313.66279.1591
2-Ethylhexyl phthalate_3Monoethylhexyl phthalic acidME106751-C0334316.86279.1591
2-Furoate_12-Furoic acidME1067525460151C015460.83113.0238
2-Furoate_22-Furoic acidME1067535460151C015464.26113.0238
2-Hydroxy-1,4-benzoquinone-ME106754151011C071031.18125.0237
2-Hydroxy-2,4-pentadienoate_12-Hydroxypenta-2,4-dienoic acidME10675554675827C005960.84115.0394
2-Hydroxy-2,4-pentadienoate_22-Hydroxypenta-2,4-dienoic acidME10675654675827C005964.99115.0394
2-Hydroxyamino-1-methyl-6-phenylimidazo[4,5-b]pyri...-ME106757104954C2028611.13241.1072
2-Hydroxycyclohexan-1-one_12-Hydroxycyclohexan-1-oneME10675810785C011476.86115.0757
2-Hydroxycyclohexan-1-one_22-Hydroxycyclohexan-1-oneME10675910785C011477.71115.0756
2-Hydroxycyclohexan-1-one_32-Hydroxycyclohexan-1-oneME10676010785C0114713.36115.0757
2-Hydroxymethylclavam_1-ME1067613050259C173570.79144.0657
2-Hydroxymethylclavam_2-ME1067623050259C173575.15144.0656
2-Hydroxypyridine2-HydroxypyridineME1067638871C025022.0296.045
2-(Methylthio)ethanesulfonateMethyl-CoMME106726893C039201.11156.9976
2-Naphthylamine_12-AminonaphthaleneME1067647057C022278.22144.0809
2-Naphthylamine_22-AminonaphthaleneME1067657057C022277.75144.0809
2-Oxobutanoate_13-Methyl pyruvic acidME10676658C001090.8103.0395
2-Oxobutanoate_23-Methyl pyruvic acidME10676758C001092.15103.0395
2-Oxooctadecanoic acid_12-Oxo-octadecanoic acidME106768439332C0086915.05299.2582
2-Oxooctadecanoic acid_22-Oxo-octadecanoic acidME106769439332C0086913.07299.2582
2-Phenylacetamide_12-PhenylacetamideME1067707680C025053.62136.0759
2-Phenylacetamide_22-PhenylacetamideME1067717680C025058.88136.0758
3-(2-Hydroxyphenyl)propanoate_13-(2-Hydroxyphenyl)propanoic acidME1067726930705C0119813.52167.0704
3-(2-Hydroxyphenyl)propanoate_23-(2-Hydroxyphenyl)propanoic acidME1067736930705C011985.33167.0705
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME10678715944652C2019913.26239.1278
3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-i...-ME10678815944652C2019911.15239.1278
3,3'-Dimethylbisphenol A-ME1067806620C1433912.5257.1537
3,4-Dihydroxy-L-phenylalanine_1DOPAME1067816047C003556.34198.0762
3,4-Dihydroxy-L-phenylalanine_2DOPAME1067826047C003552.49198.0762
3,4-Dihydroxymandelate_13,4-Dihydroxymandelic acidME10678385782C055808.85185.0446
3,4-Dihydroxymandelate_23,4-Dihydroxymandelic acidME10678485782C055807.96185.0446
3,4-Dihydroxyphthalate3,4-Dihydroxyphthalic acidME10678554723877C032230.88199.0253
3,4-Methylenedioxymethamphetamine3,4-MethylenedioxymethamphetamineME1067861615C075776.81194.1176
3-AMINO-4-HYDROXYBENZOIC ACID3-Amino-4-hydroxybenzoic acidME10678965083-1.78154.0501
3-AminopropanesulfonateCerebrilME1067901646C033497.05140.0365
(3-Arylcarbonyl)-alanine-ME106666412786C034508.78194.0814
3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-1...-ME10679111954081C149149.8432.2026
3-Buten-1-amine3-Buten-1-amineME106792443732C122441.272.0816
3-Butylidene-7-hydroxyphthalidePhthalideME1067935281559C0992114.84205.0861
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furano...-ME10679453665C192050.72216.923
3-(Dimethylamino)propyl benzoate_13-(Dimethylamino)propyl benzoateME1067742249229C141687.22208.1333
3-(Dimethylamino)propyl benzoate_23-(Dimethylamino)propyl benzoateME1067752249229C141688.18208.1333
3-(Dimethylamino)propyl benzoate_33-(Dimethylamino)propyl benzoateME1067762249229C141688.64208.1333
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1-ME106795251872C1505711.25373.2736
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2-ME106796251872C1505712.78373.2736
3-Fluoro-cis,cis-muconate-ME1067979543395C164742.17161.0243
3-Hydroxyhexobarbital3'-HydroxyhexobarbitalME106798439898C030689.44253.1199
3-(Imidazol-4-yl)-2-oxopropyl phosphate_1Imidazole acetol-phosphateME106777792C012674.31221.0332
3-(Imidazol-4-yl)-2-oxopropyl phosphate_2Imidazole acetol-phosphateME106778792C012676.2221.0332
3-Isopropylcatechol_13-IsopropylcatecholME10679916498C010148.97153.0911
3-Isopropylcatechol_23-IsopropylcatecholME10680016498C010148.54153.0911
3-Mercaptolactate-ME1068019833951C058231.06123.0115
3-Methyl-2-oxobutanoic acid_1Ketoisovaleric acidME10680249C001410.79117.055
3-Methyl-2-oxobutanoic acid_2Ketoisovaleric acidME10680349C001412.04117.0551
3-METHYLADENINE3-MethyladenineME1068041673C009132.19150.0775
3-Methyldioxyindole3-MethyldioxyindoleME106805151066C0583410.46164.0707
3-Methyleneoxindole_13-MethyleneoxindoleME106806150946C027967.75146.0602
3-Methyleneoxindole_23-MethyleneoxindoleME106807150946C027969.89146.0601
3-Methyleneoxindole_33-MethyleneoxindoleME106808150946C027967.38146.0602
3-Methylguanine_13-MethylguanineME10680976292C022302.8166.0724
3-Methylguanine_23-MethylguanineME10681076292C022303.73166.0724
3-(Methylthio)propanoate3-Methyl-thiopropionic acidME1067796992044C082761.23121.0319
3-Oxalomalate3-Oxalomalic acidME1068115459790C0199011.7207.0144
3-Oxo-5beta-cholanate_1Dehydrolithocholic acidME106812439899C0307012.47375.2894
3-Oxo-5beta-cholanate_2Dehydrolithocholic acidME106813439899C0307012.02375.2894
3-Oxododecanoic acid_13-Oxododecanoic acidME106814439717C0236711.42215.1642
3-Oxododecanoic acid_23-Oxododecanoic acidME106815439717C0236712.61215.1644
3-Oxohexobarbital3-OxohexobarbitalME106816439745C025179.34252.1116
(3S,5S)-Carbapenam-3-carboxylic acid(3S,5S)-Carbapenam-3-carboxylic acidME1066676337945C173673.4156.0656
3-Sulfocatechol3-SulfocatecholME1068179543247C063361.79191.0002
3-tert-Butyl-5-methylcatechol3-tert-Butyl-5-methylcatecholME10681866095C0392911.55181.1224
3-UREIDOPROPIONATEUreidopropionic acidME106819111C026421.33133.061
4,8-Dihydroxyquinoline_1Quinoline-4,8-diolME106820440737C056379.65162.055
4,8-Dihydroxyquinoline_2Quinoline-4,8-diolME106821440737C056378.07162.0551
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME10682618189C029463.71168.0631
4-Acetamidobutanoate_14-Acetamidobutanoic acidME1068226991994C029462.44146.0813
4-Acetamidobutanoate_24-Acetamidobutanoic acidME1068236991994C029464.91146.0813
4-Acetamidobutanoate_34-Acetamidobutanoic acidME1068246991994C029466.9146.0813
4-Acetamidobutanoate_44-Acetamidobutanoic acidME1068256991994C029461.63146.0813
4a-Hydroxytetrahydrobiopterin4a-HydroxytetrahydrobiopterinME106827129803C155223.67258.1197
4-Amino-1-piperidinecarboxylic acid4-Amino-1-piperidinecarboxylic acidME106828445262C168371.76145.0972
4-Amino-2-hydroxylamino-6-nitrotoluene-ME1068299543061C164031.07184.0718
4-Aminobiphenyl4-AminobiphenylME1068307102C1099813.82170.0965
4-AMINOBUTANOATEgamma-Aminobutyric acidME106831119C003340.87104.0712
4-Aminobutyraldehyde_14-AminobutyraldehydeME106832118C005551.5888.0764
4-Aminobutyraldehyde_24-AminobutyraldehydeME106833118C005550.9688.0764
4-Carboxy-4-hydroxy-2-oxoadipate-ME106834130C041153.43221.0283
4-Chloroacetanilide4-ChloroacetanilideME10683510871C144942.28170.0365
4-Dodecylphenol_14-DodecylphenolME10683666030C1424516.38263.2371
4-Dodecylphenol_24-DodecylphenolME10683766030C1424515.41263.2371
4-Fluorocyclohexadiene-cis,cis-1,2-diol-ME10683811829464C164836.42131.0493
4-Fluoro-L-threonine-ME106839128057C155339.28138.0571
4-Guanidinobutanal4-GuanidinobutanalME10684025200663C026471.73130.0978
4-Guanidinobutanoate4-Guanidinobutanoic acidME106841500C010358.22146.0934
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME106842500C010351.75146.0925
4-Hexyloxyphenol-ME10684329354C1430512.74195.1381
4-Hydroxy-2-butynal_14-Hydroxybut-2-ynalME106844439778C026480.7985.0291
4-Hydroxy-2-butynal_24-Hydroxybut-2-ynalME106845439778C026481.4585.0291
4-Hydroxy-2-quinolinecarboxylic acidKynurenic acidME1068463845C017177.84190.0499
4-Hydroxybutanoic acid_14-Hydroxybutyric acidME10684710413C009892.26105.0552
4-Hydroxybutanoic acid_24-Hydroxybutyric acidME10684810413C009890.8105.0551
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME10684936143C123230.8168.0657
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME106850127C006429.12153.0547
4-IMIDAZOLEACETIC ACIDImidazoleacetic acidME10685196215C028351.05127.0504
4-Imidazolone-5-propanoate4-Imidazolone-5-propionic acidME106852128C036801.05157.061
4-MaleylacetoacetateMaleylacetoacetic acidME1068535280393C010362.45101.0239
4-Methyl-2-oxopentanoateKetoleucineME10685470C002333.4131.0705
4-Methylene-L-glutamate-ME1068556971046C006511.89160.0605
4-Methylene-L-glutamine_14-Methylene-glutamineME106856439401C011090.84159.0765
4-Methylene-L-glutamine_24-Methylene-glutamineME106857439401C011091.24159.0766
4-Methylene-L-glutamine_34-Methylene-glutamineME106858439401C011094.23159.0765
4-Oxoproline_14-Oxo-prolineME106859107541C018770.77130.0501
4-Oxoproline_24-Oxo-prolineME106860107541C018772.47130.0503
4-Pyridoxate4-Pyridoxic acidME1068616723C008476.02184.0606
4-Vinylcyclohexene_1-ME1068627499C193108.59109.1018
4-Vinylcyclohexene_2-ME1068637499C193109.97109.1018
4-Vinylcyclohexene_3-ME1068647499C193109.42109.1018
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acidDHAME106668445580C0642915.87329.2475
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1066699831416C1618512.48357.2788
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1066709831416C1618512.02357.2789
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1066719831416C1618511.58357.2789
5-(2-Hydroxyethyl)-4-methylthiazole_15-(2-Hydroxyethyl)-4-methylthiazoleME1068651136C042945.9144.048
5-(2-Hydroxyethyl)-4-methylthiazole_25-(2-Hydroxyethyl)-4-methylthiazoleME1068661136C042946.23144.0479
5,6-Dihydrothymine_1DihydrothymineME10686793556C009060.94129.0662
5,6-Dihydrothymine_2DihydrothymineME10686893556C009063.2129.0661
5,6-Dihydrothymine_3DihydrothymineME10686993556C009061.8129.0662
5,6-DihydrouracilDihydrouracilME106871649C004292.24115.0506
5,6-DIHYDROURACILDihydrouracilME106870649C004291.44115.0507
5-Acetamidopentanoate_15-Acetamidovaleric acidME106872439903C030872.27160.0969
5-Acetamidopentanoate_25-Acetamidovaleric acidME106873439903C030878.22160.0969
5-Acetamidopentanoate_35-Acetamidovaleric acidME106874439903C030871.25160.0969
5-Acetamidopentanoate_45-Acetamidovaleric acidME106875439903C030875.35160.0969
5-Acetamidopentanoate_55-Acetamidovaleric acidME106876439903C030877.23160.0969
5-Acetamidopentanoate_65-Acetamidovaleric acidME106877439903C030872.84160.0969
5-Acetamidopentanoate_75-Acetamidovaleric acidME106878439903C030873.66160.0971
5-Aminolevulinate_15-Amino-levulinic acidME106879137C004301.98132.0658
5-Aminolevulinate_25-Amino-levulinic acidME106880137C004301.18132.0657
5-Aminolevulinate_35-Amino-levulinic acidME106881137C004302.47132.066
5-Aminolevulinate_45-Amino-levulinic acidME106882137C004304.65132.0658
5-AMINOLEVULINIC ACID5-Amino-levulinic acidME106883137C004300.79132.0657
5-AMINOPENTANOATE5-Aminopentanoic acidME106884138C004311.2118.0867
5beta-Scymnol sulfate-ME10688524820757C1626113.83549.3145
5-exo-Hydroxy-1,2-campholide5-exo-Hydroxy-1,2-campholideME106886440138C038439.97185.1174
5-Guanidino-3-methyl-2-oxopentanoate-ME10688746173323C202340.97188.1031
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME1068881826C056356.64192.0656
5-Hydroxyindoleacetylglycine5-HydroxyindoleacetylglycineME106889440806C058327.1249.0869
5-Hydroxyisourate_15-Hydroxyisouric acidME106890250388C118211.97185.0307
5-Hydroxyisourate_25-Hydroxyisouric acidME106891250388C118213.81185.0289
5-Hydroxy-L-tryptophan_15-Hydroxy-tryptophanME106892439280C006434.06221.0922
5-Hydroxy-L-tryptophan_25-Hydroxy-tryptophanME106893439280C006436.8221.0922
5-Hydroxy-L-tryptophan_35-Hydroxy-tryptophanME106894439280C006432.34221.0922
5-Hydroxy-L-tryptophan_45-Hydroxy-tryptophanME106895439280C0064311.93221.0935
5'-Methylthioadenosine5'-MethylthioadenosineME106896439176C001708.85298.0965
5-Methylthio-D-ribose5-MethylthioriboseME106897439904C030891.25181.053
5-O-Methyl-myo-inositol1D-5-O-Methyl-myo-inositolME106898439990C033657.99195.0878
5-Oxoavermectin ''1a'' aglycone-ME10689911953988C1197813.54583.324
5-OXO-L-PROLINEPyroglutamic acidME1069007405C018791.96130.0502
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,...-ME106663-C0487514.32294.2065
5-Ureido-4-imidazole carboxylate-ME106901155C055158.07171.0499
5-Valerolactone_15-ValerolactoneME10690210953C022404.32101.0603
5-Valerolactone_25-ValerolactoneME10690310953C022404.02101.0603
5-Valerolactone_35-ValerolactoneME10690410953C022400.89101.0603
6-DEOXY-L-GALACTOSED-FucoseME10690517106C010190.89187.0578
6-endo-Hydroxycineole_16-endo-HydroxycineoleME1069066857383C0309212.49171.1381
6-endo-Hydroxycineole_26-endo-HydroxycineoleME1069076857383C0309212.07171.1381
6-Hydroxyprotopine-ME106908440587C0519010.89370.1318
6-Hydroxypseudooxynicotine6-HydroxypseudooxynicotineME106909439476C012975.63195.1128
6-Methoxymellein-ME10691083412C0238110.22209.0809
6-Methylmercaptopurine6-MethylthiopurineME1069115778C166141.42167.0373
(6S,9R)-Vomifoliol(6S,9R)-VomifoliolME1066725280462C0176013.61225.1486
(6Z,9Z,12Z)-Octadecatrienoic acid_1gamma-Linolenic acidME1066735280933C0642615.59279.2319
(6Z,9Z,12Z)-Octadecatrienoic acid_2gamma-Linolenic acidME1066745280933C0642614.71279.232
7-Dehydrodesmosterol7-Dehydro-desmosterolME106912440558C0510715.09383.3311
8-Amino-7-oxononanoate_18-Amino-7-oxononanoic acidME106913173C010923.38188.1282
8-Amino-7-oxononanoate_28-Amino-7-oxononanoic acidME106914173C010927.38188.1282
8-Amino-7-oxononanoate_38-Amino-7-oxononanoic acidME106915173C010928.39188.1282
8-Hydroxyalanylclavam-ME10691646173889C173591.03217.082
(8Z,11Z,14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME1066755280581C0324216.71307.2632
9,12,13-TriHOME_19,12,13-TriHOMEME1069179858729C1483311.19331.2479
9,12,13-TriHOME_29,12,13-TriHOMEME1069189858729C1483311.77331.2479
9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trio...-ME106919236828C1510516.37335.1668
9-Oxononanoic acid9-Oxo-nonanoic acidME10692075704C163228.44173.1174
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_18R-HODEME1066805281117C0831814.71297.2425
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid_28R-HODEME1066815281117C0831815.41297.2425
(9Z)-Hexadecenoic acid_1Palmitoleic acidME106676445638C0836214.3255.2319
(9Z)-Hexadecenoic acid_2Palmitoleic acidME106677445638C0836216.16255.2319
(9Z)-Hexadecenoic acid_3Palmitoleic acidME106678445638C0836213.32255.2319
(9Z)-Octadecenoic acidOleic acidME106679445639C0071214.52283.2632
AbietateAbietic acidME10692110569C0608715.45303.2319
Abscisate_1Abscisic acidME1069225280896C0608211.18265.1433
Abscisate_2Abscisic acidME1069235280896C0608210.78265.1412
Acetone cyanohydrin_12-Hydroxy-2-methylpropanenitrileME1069246406C026591.4286.0607
Acetone cyanohydrin_22-Hydroxy-2-methylpropanenitrileME1069256406C026592.5486.0607
Acetone cyanohydrin_32-Hydroxy-2-methylpropanenitrileME1069266406C026591.9686.0607
AcetylcysteineN-AcetylcysteineME10692712035C068090.99164.0375
AcridineAcridineME1069289215C201418.79180.0808
AdenineAdenineME106930190C001475.91136.062
ADENINEAdenineME106929190C001471.61136.062
AdifolineAdifolineME106931441972C0902012.18425.1359
AllamandinAllamandinME1069325281540C097663.85309.0993
ALLANTOINAllantoinME106933204C015510.87159.0514
Allophanic acid methyl esterMethyl allophanateME10693412976C108992.74119.0457
ALPHA-AMINOADIPATEAminoadipic acidME106936469C009560.98162.0762
alpha,beta-Didehydrotryptophanalpha,beta-DidehydrotryptophanME1069355280990C067324.06203.0816
alpha-EMTBL_1alpha-EmtblME106937128423C137205.15145.0689
alpha-EMTBL_2alpha-EmtblME106938128423C137204.67145.0689
alpha-Erythroidinealpha-ErythroidineME106939441076C0653112.64274.1447
alpha-Oxo-benzeneacetic acidPhenylglyoxylic acidME10694011915C021377.09151.0394
alpha-Sinensal_1SinensalME1069415281534C0972914.43219.1745
alpha-Sinensal_2SinensalME1069425281534C0972915.92219.1746
alpha-Sinensal_3SinensalME1069435281534C0972912.92219.1745
alpha-Sinensal_4SinensalME1069445281534C0972913.96219.1745
alpha-Tocopherolalpha-TocopherolME10694514985C0247716.54431.3884
AMPA_1AmpaME1069461221C136721.24187.0714
AMPA_2AmpaME1069471221C136721.72187.0714
AmpicillinAmpicillinME1069486249C065748.01350.1165
Ancitabin hydrochlorideAncitabineME10694925050C131120.89131.5338
Androsterone glucuronideAndrosterone 3-glucuronideME106950114833C1113512.82467.2621
AniflorineAniflorineME106951442881C106359.38352.1656
Anthranilate2-Aminobenzoic acidME106952227C001088.78138.0551
Apiole_1ApioleME10695310659C1042911.13223.0966
Apiole_2ApioleME10695410659C1042912.54223.0966
Apoatropine_1ApoatropineME10695564695C108439.65272.1645
Apoatropine_2ApoatropineME10695664695C1084311.18272.1645
ApraclonidineApraclonidineME1069572216C076683.81245.0342
ArachidonateArachidonic acidME106958444899C0021916.12305.2476
ArbutinArbutinME106959440936C061868.36273.0957
Aristolochic acidAristolochic acidME1069602236C084693.01171.5342
Aromatic aldehyde_1BenzaldehydeME106961240C001938.89107.0496
Aromatic aldehyde_2BenzaldehydeME106962240C001936.42107.0496
Aromatic aldehyde_3BenzaldehydeME106963240C001933.62107.0496
Aromatic aldehyde_4BenzaldehydeME106964240C001936.95107.0496
Aromatic aldehyde_5BenzaldehydeME106965240C001937.94107.0496
Austrobailignan 1Austrobailignan 1ME106966325700C105460.78383.1159
Azelaic acidAzelaic acidME1069672266C082619.34189.1123
Bakkenolide ABakkenolide AME106968442173C0935014.33235.1694
BatrachotoxinBatrachotoxinME1069696324647C1375013.21539.3138
BeclomethasoneBeclomethasoneME10697020469C0684212.5409.1748
BenzoateBenzoic acidME106971243C001803.62123.0444
Benzofuran_1BenzofuranME1069729223C145123.62119.0495
Benzofuran_2BenzofuranME1069739223C145126.78119.0496
Benzyl alcoholBenzyl alcoholME106974244C0055610.91109.0653
Benzyl nicotinateBenzyl nicotinateME1069757191C1286511.52214.0855
Bergaptol_1BergaptolME1069765280371C007581.18203.0348
Bergaptol_2BergaptolME1069775280371C0075810.95203.034
BETA-ALANINEbeta-AlanineME106978239C000990.7890.0556
beta-Carboline_1beta-CarbolineME10697964961C201578.61169.076
beta-Carboline_2beta-CarbolineME10698064961C201578.23169.0761
beta-Carboline_3beta-CarbolineME10698164961C201579.24169.076
beta-Carboline_4beta-CarbolineME10698264961C2015710.56169.0757
BETAINEBetaineME106983247C007190.87118.0866
BetamethasoneBetamethasoneME1069849782C068487.79393.2094
BilirubinBilirubinME1069855280352C0048611.98585.2708
Bis(2-chloroethyl)ether_1-ME1069868115C146882.33143.0017
Bis(2-chloroethyl)ether_2-ME1069878115C146881.63143.0016
Bombykal-ME1069886444828C2012816.13237.2214
Boschnialactone_1BoschnialactoneME106989442420C0977210.64155.1067
Boschnialactone_2BoschnialactoneME106990442420C097729.99155.1067
Botrydial_1BotrydialME106991185781C0962212.3311.1852
Botrydial_2BotrydialME106992185781C0962212.64311.1853
Buddledin A_1Buddledin AME1069935281514C0962312.24277.1798
Buddledin A_2Buddledin AME1069945281514C0962314.65277.1799
Buddledin A_3Buddledin AME1069955281514C0962314.32277.1799
BuprenorphineBuprenorphineME106996644073C0800712.64468.3089
BurseranBurseranME10699711101102C1054712.18387.1807
C20913-ME106998-C209138.55235.0941
Calcitriol1alpha,25-Dihydroxyvitamin D3ME1069995280453C0167315.83417.336
Calcium salicylate-ME107000517068C196001.3315.0188
Callytriol C-ME10700110593857C170057.62349.1832
Calystegin B2_1Calystegin B2ME107002443000C108515.05176.0918
Calystegin B2_2Calystegin B2ME107003443000C108511.16176.0919
Calystegin B2_3Calystegin B2ME107004443000C108516.84176.0918
Calystegin B2_4Calystegin B2ME107005443000C108513.42176.0919
(+)-Camphor_1CamphorME1066592537C008087.52153.1275
(+)-Camphor_2CamphorME1066602537C008088.41153.1275
(+)-Camphor_3CamphorME1066612537C0080812.04153.1275
CarbamazepineCarbamazepineME1070062554C0686810.63237.1024
Carbamorph-ME10700735953C189238.45221.0786
CarpacinCarpacinME1070085281763C1043510.9193.0862
Castanospermine_1CastanospermineME10700954445C022569.21190.1056
Castanospermine_2CastanospermineME10701054445C022563.07190.1074
Castanospermine_3CastanospermineME10701154445C022567.72190.1075
Catechol_1PyrocatecholME107012289C000900.89111.0446
Catechol_2PyrocatecholME107013289C000901.33111.0445
CCCPCCCPME1070142603C111641.3205.0289
CeruleninCeruleninME1070155282054C120586.41224.1282
Chloromethiuron-ME1070163034465C190262.32229.055
Chrysoidine free base-ME10701710317C146179.37213.1121
CidofovirCidofovirME10701860613C069090.89140.5389
CilastatinCilastatinME1070196435415C0167516.12359.1669
CinnamaldehydeCinnamaldehydeME107020637511C0090311.39133.065
cis-1,2-Dihydro-3-ethylcatechol_1cis-1,2-Dihydro-3-ethylcatecholME107021441155C067277.39141.0911
cis-1,2-Dihydro-3-ethylcatechol_2cis-1,2-Dihydro-3-ethylcatecholME107022441155C067278.51141.0911
cis-1,2-Dihydronaphthalene-1,2-diol_1(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME107023440294C0431414.68163.0755
cis-1,2-Dihydronaphthalene-1,2-diol_2(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME107024440294C0431411.15163.0755
cis-1,2-Dihydronaphthalene-1,2-diol_3(1R,2S)-1,2-Dihydronaphthalene-1,2-diolME107025440294C0431414.34163.0755
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate-ME1070269543088C065797.68199.0966
cis-2-Carboxycyclohexyl-acetic acid_1cis-2-Carboxycyclohexyl-acetic acidME107027656884C141128.14187.0966
cis-2-Carboxycyclohexyl-acetic acid_2cis-2-Carboxycyclohexyl-acetic acidME107028656884C141128.55187.0966
cis-Aconitatecis-Aconitic acidME107029643757C004172.05175.024
CITRATECitric acidME107030311C001582.05215.0163
CITRULLINECitrullineME1070319750C003270.84176.103
CMN 131-ME1070323035162C156631.3895.0168
Coenzyme BCoenzyme BME1070335462265C046288.96172.5495
(-)-Columbianetin-ME106648442104C092109.43247.0941
Coniferyl alcohol_1Coniferyl alcoholME1070341549095C0059011.15181.086
Coniferyl alcohol_2Coniferyl alcoholME1070351549095C005909.12181.0861
CorticosteroneCorticosteroneME1070365753C0214011.09347.2214
CortisolCortisolME1070375754C007359.99363.2165
CortisoneCortisoneME107038222786C0076210.17361.201
Coumarin_1CoumarinME10703918327169C058513.62147.0442
Coumarin_2CoumarinME10704018327169C058517.79147.0442
CreatineCreatineME107042586C003007.75132.0779
CREATINECreatineME107041586C003000.97132.0769
CREATININECreatinineME107043588C007911114.0667
Crotanecine_1CrotanecineME107044394146C102848.38172.0969
Crotanecine_2CrotanecineME107045394146C102843.67172.0969
Cucurbic acid_1Cucurbic acidME1070465281159C0848212.6213.1488
Cucurbic acid_2Cucurbic acidME1070475281159C0848211.91213.1487
Cucurbic acid_3Cucurbic acidME1070485281159C0848211.05213.1487
Cucurbitine_1CucurbitineME107049442634C101401.07131.0818
Cucurbitine_2CucurbitineME107050442634C101402.19131.0818
CumeneIsopropylbenzeneME1070517406C1439612.15121.1016
Cycasin_1CycasinME1070525459896C014188.99253.1047
Cycasin_2CycasinME1070535459896C014188.08253.1046
Cycloheptanecarboxylic acid_1Cycloheptanecarboxylic acidME10705415091C121047.07143.1068
Cycloheptanecarboxylic acid_2Cycloheptanecarboxylic acidME10705515091C121049.32143.1068
Cycloheptanecarboxylic acid_3Cycloheptanecarboxylic acidME10705615091C121048.74143.1068
Cyclohexane-1,3-dione_1Cyclohexane-1,3-dioneME10705710434C010663.4113.0602
Cyclohexane-1,3-dione_2Cyclohexane-1,3-dioneME10705810434C0106611.94113.0601
Cyclohexane-1,3-dione_3Cyclohexane-1,3-dioneME10705910434C010667.22113.0601
CyclohexanoneCyclohexanoneME1070607967C004146.7899.081
Cyclohexylamine_1CyclohexylamineME1070617965C005716.89100.1126
Cyclohexylamine_2CyclohexylamineME1070627965C005716.53100.1126
CyphenothrinCyphenothrinME10706338283C1296216.37376.1931
CYTIDINECytidineME1070646175C004751.76244.0928
Cytosine_1CytosineME107065597C003805.75112.051
Cytosine_2CytosineME107066597C003801.76112.051
Daimuron-ME10706939238C1842713.38269.1646
D-Alanyl-D-alanine_1D-Alanyl-D-AlanineME1070705460362C009933.68161.0921
D-Alanyl-D-alanine_2D-Alanyl-D-AlanineME1070715460362C009936.55161.0921
D-(-)-ARABINOSEArabinoseME10706766308-0.84173.0422
DebrisoquinDebrisoquineME1070722966C136508.66176.1183
Deethylatrazine6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamineME10707322563C065597.75188.0707
Dehydroalanine_12-Aminoacrylic acidME107074123991C022181.1588.04
Dehydroalanine_22-Aminoacrylic acidME107075123991C022186.888.04
Dehydroalanine_32-Aminoacrylic acidME107076123991C022187.3488.04
Dehydroalanine_42-Aminoacrylic acidME107077123991C022188.3888.0401
delta-Guanidinovaleric acid_1DGVAME107078160464C136883.74160.1082
delta-Guanidinovaleric acid_2DGVAME107079160464C136881.61160.1081
DEOXYCARNITINE3-DehydroxycarnitineME107080725C055431.45146.1177
DeoxycytidineDeoxycytidineME10708113711C008811.19228.0979
DeoxyvasicinoneDeoxyvasicinoneME10708268261C106599.22187.0867
D-GLUCONO-1,5-LACTONEGluconolactoneME1070837027C001980.81219.0475
D-GlucosamineGlucosamineME107084441477C003295.75180.088
D-(+)-GLUCOSAMINEGlucosamineME107068441477C083490.79180.0867
D-Glucose_1GlucoseME1070855793C000317.47181.0721
D-Glucose_2GlucoseME1070865793C000317.09181.0721
Diacetyl_1DiacetylME107087650C007412.2487.0447
Diacetyl_2DiacetylME107088650C007410.7987.0447
Diacetyl_3DiacetylME107089650C007411.8887.0448
DiethanolamineDiethanolamineME1070908113C067720.96106.0869
Diethyl 2-methyl-3-oxosuccinate4-Heptenal diethyl acetalME10709397750C040677.35203.0915
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate_1-ME107091440395C045868.09205.1069
Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate_2-ME107092440395C045867.55205.1071
Diethylene glycol_1Diethylene glycolME1070958117C146898.91107.0707
Diethylene glycol_2Diethylene glycolME1070968117C1468913.74107.0708
Diethyl sulfate-ME1070946163C147061.24155.0372
Diethylthiophosphoric acidDiethylthiophosphateME107097655C066071.3171.0245
DigallateDigallic acidME10709854711004C015729.49323.0369
Dihydro-4,4-dimethyl-2,3-furandione2-DehydropantolactoneME10709939C011250.89129.0549
Dihydroclavaminic acid_1Dihydroclavaminic acidME107100441125C066596.29201.0871
Dihydroclavaminic acid_2Dihydroclavaminic acidME107101441125C066593.23201.0871
Diisopropyl phosphate-ME10710221884945C031137.59183.0777
Diisopropyl phthalate_1-ME10710311799C1446812.27251.1278
Diisopropyl phthalate_2-ME10710411799C1446810.11251.1258
Dikegulac-ME10710565420C188257.2275.1101
DiltiazemDiltiazemME10710639186C069589.34415.1646
Dimethachlor_1-ME10710739722C1871810.82256.1081
Dimethachlor_2-ME10710839722C187189.19256.1096
Dimethylcarbamoyl chloride-ME1071096598C191751.82108.0211
DimethylenetriureaDimethylenetriureaME107110441000C0638511.21205.1044
DinotefuranDinotefuranME107111197701C185091.32203.1139
DiphenhydramineDiphenhydramineME1071123100C0696011.18256.1696
Distigmine-ME10711327522C1682312.21417.2484
D-Lysopine_1-ME107114193187C040206.61219.134
D-Lysopine_2-ME107115193187C040202.75219.134
D-Lysopine_3-ME107116193187C040202.29219.134
D-Octopine_1D-OctopineME107117108172C0413716.34247.1398
D-Octopine_2D-OctopineME107118108172C041372.99247.1401
DodecanamideDodecanamideME10711914256C1383112.63200.201
Dodemorph-ME10712061899C1878616.19282.2792
D-RiboseRiboseME1071215779C001211.29151.0603
D-SORBITOLSorbitolME107122453C007940.78205.0681
dUMPdUMPME10712365063C003651.29155.0284
D-XylonateXylonic acidME1071245460056C005026.56167.0564
(E)-4-(Trimethylammonio)but-2-enoate_1(E)-4-(Trimethylammonio)but-2-enoateME106682-C041141.12144.102
(E)-4-(Trimethylammonio)but-2-enoate_2(E)-4-(Trimethylammonio)but-2-enoateME106683-C041146.8144.102
(E)-4-(Trimethylammonio)but-2-enoate_3(E)-4-(Trimethylammonio)but-2-enoateME106684-C041146.39144.102
(E)-4-(Trimethylammonio)but-2-enoate_4(E)-4-(Trimethylammonio)but-2-enoateME106685-C041147.12144.102
(E)-4-(Trimethylammonio)but-2-enoate_5(E)-4-(Trimethylammonio)but-2-enoateME106686-C041143.94144.102
EctoineEctoineME107125126041C062311.1143.0817
EDTAEdetic acidME1071266049C002840.92293.0979
EmedastineEmedastineME1071273219C0778511.81303.2167
epsilon-Caprolactam_1Epsilon-caprolactamME1071287768C065937.18114.0917
epsilon-Caprolactam_2Epsilon-caprolactamME1071297768C065938.22114.0917
Estradiol-17beta 3-sulfateEstradiol-17beta 3-sulfateME10713066416C083579.32177.073
Ethosuximide_1EthosuximideME1071313291C075052.27142.0865
Ethosuximide_2EthosuximideME1071323291C075058.22142.0864
Ethosuximide_3EthosuximideME1071333291C075051.36142.0863
Ethosuximide_4EthosuximideME1071343291C075056.06142.0864
Ethosuximide_5EthosuximideME1071353291C075057.23142.0864
Ethyl cinnamateEthyl cinnamateME107136637758C063599.42177.091
Ethyl tiglateEthyl tiglateME1071375281163C084878.11129.0913
Etidronic acidEtidronic acidME1071383305C077362.24206.9798
EtodolacEtodolacME1071393308C0699113.62288.1603
EtomidateEtomidateME10714036339C075228.84245.1286
EuxanthoneEuxanthoneME1071415281631C100611.32115.0289
Fagomine_1FagomineME10714272259C101444.3148.0969
Fagomine_2FagomineME10714372259C101441.3148.0969
Fagomine_3FagomineME10714472259C101441.93148.0969
Fagomine_4FagomineME10714572259C101443.78148.0969
FasoracetamFasoracetamME107146198695C133117.63197.1285
FenoldopamFenoldopamME1071473341C076931.93153.5468
FenpropathrinFenpropathrinME10714847326C1841116.07350.178
FeruloylputrescineSubaphyllineME1071495281796C104978.17265.1547
Fexofenadine_1FexofenadineME1071503348C0699912.96502.2934
Fexofenadine_2FexofenadineME1071513348C0699912.56502.2935
Fexofenadine_3FexofenadineME1071523348C0699911.86502.2935
Fexofenadine_4FexofenadineME1071533348C0699911.53502.2934
FlumethasoneFlumethasoneME10715416490C1447911.46411.1993
FluoreneFluoreneME1071556853C0771512167.0857
FuberidazoleFubridazoleME10715619756C187379.12185.0711
FumarateFumaric acidME107157444972C001221.38117.0175
FurathiocarbFurathiocarbME10715847759C1865015.87383.1672
Furfural diethyl acetal_1-ME10715983553C142809.34171.1017
Furfural diethyl acetal_2-ME10716083553C142808.95171.1018
Furfuryl alcohol2-FuranmethanolME1071617361C204410.8499.0447
FurmecycloxFurmecycloxME10716243359C189129.2252.1594
gamma-Coniceinegamma-ConiceineME107163442632C101387.26126.128
Glutarate_1Glutaric acidME107164743C004890.8133.0497
Glutarate_2Glutaric acidME107165743C004891.28133.0497
Glutarate_3Glutaric acidME107166743C004893.01133.0497
GlutathioneGlutathioneME107167124886C0005114.04308.0889
(-)-Glyceollin IGlyceollin IME106649162807C017018.84170.0651
GlycerolGlycerolME107169753C001160.8493.0553
GLYCEROLGlycerolME107168753C001160.84115.0372
Glycerone_1DihydroxyacetoneME107170670C001841.391.0396
Glycerone_2DihydroxyacetoneME107171670C001840.891.0396
Glycidyl oleate-ME1071725354568C1942616.34339.2895
GlycineGlycineME107174750C000371.2976.0401
GLYCINEGlycineME107173750C000370.7676.0401
GlycocholateGlycocholic acidME10717510140C0192110.55466.3167
Glycodeoxycholate_1Glycodeoxycholic acidME1071763035026C0546411.46450.3217
Glycodeoxycholate_2Glycodeoxycholic acidME1071773035026C0546410.72450.3223
Glycyl-leucine_1Gly-LeuME10717892843C021554.46189.1233
Glycyl-leucine_2Gly-LeuME10717992843C021556.14189.1233
Glycyl-leucine_3Gly-LeuME10718092843C021552.48189.1233
Glycyl-leucine_4Gly-LeuME10718192843C021555.46189.1233
Glycyl-leucine_5Gly-LeuME10718292843C021556.81189.1233
GlycyrrhetinateGlycyrrhetinic acidME10718310114C0228313.81471.3483
GuanfacineGuanfacineME1071843519C070373.84246.0192
GUANIDINOACETATEGuanidoacetic acidME107185763C005810.84118.0617
GUANINEGuanineME107186764C002421.63152.0569
GW 1929-ME1071876518171C1562612.13248.6145
GymnodimineGymnodimineME10718811649137C2002513.35508.3406
HercynineHercynineME1071895459798C0557510.56199.1329
HetacillinHetacillinME107190443387C117299.41390.1481
HexylamineHexylamineME1071918102C083066.7102.1281
HippurateHippuric acidME107192464C015868.06180.0656
HistamineHistamineME107193774C003881.73112.0874
HISTAMINEHistamineME107194774C003880.76112.0872
HomogentisateHomogentisic acidME107195780C0054410.38169.0497
Homostachydrine_1(S)-HomostachydrineME107196441447C082831.96158.1177
Homostachydrine_2(S)-HomostachydrineME107197441447C082837.43158.1177
Homostachydrine_3(S)-HomostachydrineME107198441447C082838.82158.1176
Homostachydrine_4(S)-HomostachydrineME107199441447C082837.87158.1177
Homostachydrine_5(S)-HomostachydrineME107200441447C082836.43158.1176
Hydrocortisone succinateHydrocortisone succinateME10720116623C1288811.85463.233
HypaphorineLenticinME107202442106C092138.11247.1441
HypoxanthineHypoxanthineME107204790C002626.25137.046
HYPOXANTHINEHypoxanthineME107203790C002622.15137.0459
ImidaclopridImidaclopridME10720586418C111100.98256.0578
IMPIMPME1072068582C001301.11175.0316
Indan-1-olIndan-1-olME10720722819C017109.9135.0806
Indole_1IndoleME107208798C004637.75118.0656
Indole_2IndoleME107209798C0046310.49118.0655
Indole_3IndoleME107210798C004638.06118.0655
Indole-3-acetaldehyde_1IndoleacetaldehydeME107212800C006377.76160.0758
Indole-3-acetaldehyde_2IndoleacetaldehydeME107213800C0063710.66160.0758
Indole-3-acetaldehyde_3IndoleacetaldehydeME107214800C006378.96160.0758
Indole-3-acetate_1Indoleacetic acidME107215802C0095410176.0707
Indole-3-acetate_2Indoleacetic acidME107216802C009548.38176.0707
Indole_4IndoleME107211798C004636.43118.0656
Indole-5,6-quinoneIndole-5,6-quinoneME107217440728C055790.86148.039
Indolelactate_1Indolelactic acidME10721892904C020439.37206.0813
Indolelactate_2Indolelactic acidME10721992904C020438.96206.0812
Indospicine_1IndospicineME107220108010C082886.26174.1238
Indospicine_2IndospicineME107221108010C082883.5174.1239
InosineInosineME1072226021C002946.25269.088
Isobutyronitrile_1IsobutyronitrileME1072236559C024200.9270.066
Isobutyronitrile_2IsobutyronitrileME1072246559C024201.7470.066
Isobutyronitrile_3IsobutyronitrileME1072256559C024202.4870.066
Isoquinoline_1IsoquinolineME1072268405C063237.75130.0653
Isoquinoline_2IsoquinolineME1072278405C0632310.69130.0653
Isoquinoline_3IsoquinolineME1072288405C0632310130.0654
Isoquinoline_4IsoquinolineME1072298405C063237.31130.0654
Isoquinoline_5IsoquinolineME1072308405C063238.87130.0654
Isoquinoline_6IsoquinolineME1072318405C063239.32130.0653
Isoquinoline_7IsoquinolineME1072328405C063238.24130.0653
IsovalerylcarnitineCAR 4:0;3MeME1072336426851C208268.31246.1699
Istamycin C1-ME10723446174030C179967.94432.2805
Janthitrem C_1-ME107235156106C2060113.42570.3557
Janthitrem C_2-ME107236156106C2060112.91570.3558
(-)-Jasmonic acidJasmonic acidME1066505281166C0849112.75211.133
L-2,3-Dihydrodipicolinate-ME1072375460228C033406.73170.0449
L-2,4-Diaminobutanoate2,4-Diaminobutyric acidME107238134490C032831.02119.0821
L-2-Aminoadipate_1alpha-Aminoadipic acidME10723992136C009561.56162.0761
L-2-Aminoadipate_2alpha-Aminoadipic acidME10724092136C009561.87162.0761
L-AlanineAlanineME1072415950C000411.8190.0557
L-Albizziine_1-ME10724292891C082640.77148.073
L-Albizziine_2-ME10724392891C082647.75148.0727
L-ALLOTHREONINEAllothreonineME10724499289C055190.79142.0476
L-ARGININEArginineME1072456322C000620.76175.1191
L-AsparagineAsparagineME1072476267C001522.6133.061
L-ASPARAGINEAsparagineME1072466267C001520.75133.061
L-AspartateAspartic acidME1072485960C000490.97134.045
L-Aspartate 4-semialdehyde_1Aspartate-semialdehydeME107249439235C004411.23118.0506
L-Aspartate 4-semialdehyde_2Aspartate-semialdehydeME107250439235C004411.82118.0503
L-Aspartate 4-semialdehyde_3Aspartate-semialdehydeME107251439235C004410.88118.0508
L-CARNITINECarnitineME107252288-1.02162.1125
L-CysteateCysteic acidME10725372886C005061.31170.0125
L-CYSTEIC ACIDCysteic acidME10725472886C005060.78170.0119
LEUCINELeucineME1072556106C001232.71132.1021
Levetiracetam_1LevetiracetamME1072565284583C078416.8171.1128
Levetiracetam_2LevetiracetamME1072575284583C078416.39171.1128
Levetiracetam_3LevetiracetamME1072585284583C078417.14171.1128
Levetiracetam_4LevetiracetamME1072595284583C078413.78171.1129
L-GlutamateGlutamic acidME10726033032C000252.74148.0606
L-GLUTAMINEGlutamineME1072615961C000640.77147.0765
L-HistidineHistidineME1072636274C001351.28156.0769
L-HISTIDINEHistidineME1072626274C001350.76156.0769
L-Histidinol_1L-HistidinolME107264165271C008601.98142.0976
L-Histidinol_2L-HistidinolME107265165271C008603.68142.0976
LicheninLicheninME107266439241C004780.79163.0602
(-)-Limonene_1LimoneneME106651439250C005218.46137.1326
(-)-Limonene_2LimoneneME106652439250C0052111.74137.1326
(-)-Limonene_3LimoneneME106653439250C0052112.61137.1326
Linamarin_1LinamarinME10726711128C015949.26248.1109
Linamarin_2LinamarinME10726811128C015948.3248.111
Linoleate_1Linoleic acidME1072695280450C0159516.37281.2476
Linoleate_2Linoleic acidME1072705280450C0159513.07281.2476
Linoleate_3Linoleic acidME1072715280450C0159513.79281.2476
L-ISOLEUCINEIsoleucineME1072726306C004072.35132.1022
L-KynurenineKynurenineME107273161166C003286.64209.0922
L-Leucine_1LeucineME1072746106C001231132.102
L-Leucine_2LeucineME1072756106C001231.82132.1022
L-Lysine 1,6-lactamL-2-aminohexano-6-lactamME107276440599C028371.26129.1025
L-MethionineMethionineME1072776137C000731.88150.0585
L-Methionine S-oxide_1Methionine sulfoxideME107278158980C029890.84166.0534
L-Methionine S-oxide_2Methionine sulfoxideME107279158980C029891.5166.0534
L-OctanoylcarnitineCAR 8:0ME10728011953814C0283810.66288.217
LophocerineLophocerineME107281442313C095719.91250.1801
LophophorineLophophorineME10728228654C095737.56236.1281
L-PhenylalaninePhenylalanineME1072836140C000796.42166.0864
L-Pipecolate_1Pipecolic acidME107284439227C004082.8130.0867
L-Pipecolate_2Pipecolic acidME107285439227C004086.74130.0865
L-Pipecolate_3Pipecolic acidME107286439227C004081.02130.0866
L-Pipecolate_4Pipecolic acidME107287439227C004087.38130.0865
L-PIPECOLIC ACIDPipecolic acidME107288439227C004081.41130.0865
L-PROLINEProlineME107289145742C001480.92116.0711
L-RhamnoseRhamnoseME10729025310C005070.89165.0758
L-SERINESerineME1072915951C000650.78106.0504
L-THREONINEThreonineME1072926288C001880.78120.0658
L-Tryptophan_1TryptophanME1072936305C000787.75205.0974
L-Tryptophan_2TryptophanME1072946305C000789.27205.0974
L-Tyrosine_1TyrosineME1072956057C000823.62182.0813
L-Tyrosine_2TyrosineME1072966057C000827.2182.0813
L-Tyrosine_3TyrosineME1072976057C000827.64182.0813
L-Tyrosine methyl esterMethyl tyrosinateME10729870652C034047.38196.0969
LycodineLycodineME1072995462443C098760.9243.1832
MaculosinCyclo(Pro-Tyr)ME107300119404C106057.79261.1235
MaleamateMaleamateME1073015280451C015961.1116.0347
Mandelonitrile_12-Hydroxy-2-phenylacetonitrileME10730210758C005618.87134.0602
Mandelonitrile_22-Hydroxy-2-phenylacetonitrileME10730310758C005618.29134.0602
Mannitol_1MannitolME1073046251C003927.2183.0846
Mannitol_2MannitolME1073056251C003920.79183.0866
Mannopine-ME107306121864C1669211.28311.1465
MANNOSEMannoseME10730718950C001590.78203.0526
MeloxicamMeloxicamME10730854677470C0816912.33352.042
(-)-Menthyl acetate_1Menthyl acetateME106654220674C0987012.7199.1695
(-)-Menthyl acetate_2Menthyl acetateME106655220674C0987015.16199.1695
(-)-Menthyl acetate_3Menthyl acetateME106656220674C0987013.73199.1694
MetaxaloneMetaxaloneME10730915459C079349.3222.1119
MetforminMetforminME1073104091C071511.14130.109
MethaphenileneMethaphenileneME10731110306C111137.45261.1445
Methyl 2-diazoacetamidohexonate_1Methyl 2-diazoacetamidohexonateME107312439447C012237.81215.1253
Methyl 2-diazoacetamidohexonate_2Methyl 2-diazoacetamidohexonateME107313439447C012239.95215.1279
Methyl 2-diazoacetamidohexonate_3Methyl 2-diazoacetamidohexonateME107314439447C012239.22215.1279
Methyl acetyl ricinoleate-ME1073155282107C1228015.41355.2847
Methyleugenol_1MethyleugenolME1073177127C1045412.74179.1067
Methyleugenol_2MethyleugenolME1073187127C1045413.23179.1068
Methyleugenol_3MethyleugenolME1073197127C1045410.6179.1067
Methyleugenol_4MethyleugenolME1073207127C104549.73179.1067
MethylguanidineMethylguanidineME10732110111C022940.9274.0721
Methylimidazoleacetic acid_1Methylimidazoleacetic acidME10732275810C058281.19141.0661
Methylimidazoleacetic acid_2Methylimidazoleacetic acidME10732375810C058286.94141.066
Methylimidazoleacetic acid_3Methylimidazoleacetic acidME10732475810C058281.69141.0661
METHYL INDOLE-3-ACETATEIndole-3-methyl acetateME10731674706-10.69190.0863
MetipranololMetipranololME10732531477C079158.14310.2013
Monodehydroascorbate-ME107326-C010411.31176.0299
Montanin AMontanin AME107327442061C0913614.83313.1434
MorphineMorphineME1073285288826C0151612.67286.1437
MurrayanineMurrayanineME10732996942C092289.79226.0872
Myxalamid A-ME1073306440913C1215811.42416.3165
N1-AcetylspermidineN1-AcetylspermidineME107338496C006120.96188.1758
N1-Methyl-2-pyridone-5-carboxamideN1-Methyl-2-pyridone-5-carboxamideME10733969698C058425.22153.066
N2-Acetyl-L-aminoadipateN-Acetyl-2-aminoadipic acidME107340443992C129864.06204.085
N-(2-Methoxyphenyl)-N'-(2-naphtyl)urea-ME107331443080C111633.88293.1273
N5-Phenyl-L-glutamine_1-ME10734186289563C208437.58223.1078
N5-Phenyl-L-glutamine_2-ME10734286289563C208436.32223.1076
N6-Acetyl-N6-hydroxy-L-lysineN(6)-Acetyl-N(6)-hydroxy-lysineME107344128888C039551.33205.1183
N-(6-Aminohexanoyl)-6-aminohexanoate-ME1073325245705C012558.2245.186
N6-(delta2-Isopentenyl)-adenineN6-IsopentenyladenineME10734392180C040835.31204.1231
N6-Methyl-L-lysineN(6)-MethyllysineME107345164795C027280.76161.1285
N-Acetoxy-4-aminobiphenyl-ME107346189661C0362112.15228.1013
N-ACETYL-D-GALACTOSAMINEN-AcetylgalactosamineME10734735717C011320.82244.079
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME107348439917C031379.32247.1077
N-ACETYLGLYCINEN-AcetylglycineME10734910972-1.29140.032
N-Acetylimidazole_1N-AcetylimidazoleME10735017174C025600.89111.0558
N-Acetylimidazole_2N-AcetylimidazoleME10735117174C025606.34111.0557
N-ACETYL-L-ALANINEN-AcetylalanineME10735288064-2.29154.0475
N-Acetyl-L-citrullineN-AcetylcitrullineME107353656979C155324.92218.1136
N-Acetyl-L-leucine_1N-AcetylleucineME10735475619C027108.24174.1113
N-Acetyl-L-leucine_2N-AcetylleucineME10735575619C027108.87174.1126
N-Acetyl-L-leucine_3N-AcetylleucineME10735675619C027101.25174.1126
N-Acetyl-L-leucine_4N-AcetylleucineME10735775619C027102.25174.1127
N-Acetyl-L-leucine_5N-AcetylleucineME10735875619C027103.3174.1126
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME10735974839C035198.9208.097
N-AcetylmethionineN-AcetylmethionineME107360448580C027121.74192.0688
N-Acetylornithine_1N-AcetylornithineME107361439232C004371.1175.1078
N-Acetylornithine_2N-AcetylornithineME107362439232C004371.96175.1079
N-Acetylornithine_3N-AcetylornithineME107363439232C004376.95175.1078
N-Acetylornithine_4N-AcetylornithineME107364439232C004372.95175.1078
N-(Acetyloxy)benzenamine_1N-(Acetyloxy)benzenamineME107333153367C027096.43152.0708
N-(Acetyloxy)benzenamine_2N-(Acetyloxy)benzenamineME107334153367C027097.06152.0707
N-AcetylputrescineN-AcetylputrescineME107366122356C027140.77131.1181
N-ACETYLPUTRESCINEN-AcetylputrescineME107365122356C027141.21131.118
Nalidixic acid_1Nalidixic acidME1073674421C050796.89233.0922
Nalidixic acid_2Nalidixic acidME1073684421C050799.27233.0922
Nalidixic acid_3Nalidixic acidME1073694421C050794.14233.0921
Nalidixic acid_4Nalidixic acidME1073704421C050792.67233.0921
Nalidixic acid_5Nalidixic acidME1073714421C050793.3233.0921
N-Amidino-L-glutamatealpha-Guanidinoglutaric acidME107372135313C031401.95190.0822
N-Cyclohexylformamide_1N-CyclohexylformamideME10737313017C115198.8128.1072
N-Cyclohexylformamide_2N-CyclohexylformamideME10737413017C115198.38128.1072
N-Cyclohexylformamide_3N-CyclohexylformamideME10737513017C115193.81128.1073
N-Cyclopropylammeline-ME1073766321196C1414812.08168.0888
NebularineNebularineME10737768368C017364.07253.0912
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINEN-6-TrimethyllysineME107378440120C037930.77189.1598
N-EthylglycocyamineN-EthylglycocyamineME107379439826C028527.75208.1161
N-EthylmaleimideN-EthylmaleimideME1073804362C024411.21126.0551
NetilmicinNetilmicinME107381441306C076578.07476.3069
N-Formimino-L-glutamateFormiminoglutamic acidME107382439233C004391.18175.0715
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine-ME107383597195C198721.81167.0928
N-FORMYLGLYCINEN-FormylglycineME10738475606-1.06104.0348
N-FormylmethionineN-FormylmethionineME1073856995182C031451.18178.0533
N-Heptanoylhomoserine lactoneN-Heptanoyl-homoserine lactoneME107386443437C118447.27214.1438
N-Hydroxy-L-valineN-Hydroxy-valineME10738722859863C203131.59134.0814
NicotinamideNiacinamideME107389936C001532.95123.0556
NICOTINAMIDENiacinamideME107388936C001531.73123.0556
NICOTINATENicotinic acidME107390938C002531.41124.0396
NicotyrineNicotyrineME10739110249C101617.75159.0918
N-Isopropylammelide_1N-IsopropylammelideME107392441083C065538.61171.0887
N-Isopropylammelide_2N-IsopropylammelideME107393441083C065539.23171.0887
N-Isopropylammelide_3N-IsopropylammelideME107394441083C065538.23171.0888
Nitrofurazone_1NitrofurazoneME1073955447130C080423.43199.0463
Nitrofurazone_2NitrofurazoneME1073965447130C080424.27199.0463
N-Methyl-2-pyrrolidinone_12-PyrrolidinoneME10739713387C111185.17100.0763
N-Methyl-2-pyrrolidinone_22-PyrrolidinoneME10739813387C111186.9100.0763
N-Methyl-2-pyrrolidinone_32-PyrrolidinoneME10739913387C111182.22100.0763
N-Methyl-2-pyrrolidinone_42-PyrrolidinoneME10740013387C111186.43100.0762
N-Methyl-2-pyrrolidinone_52-PyrrolidinoneME10740113387C111187.34100.0764
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME10740222880C122690.82148.0605
N-Methyl-N'-nitro-N-nitrosoguanidineN-Methyl-N'-nitro-N-nitrosoguanidineME1074039562060C145923.63148.0477
N-Methylpelletierine_1MethylisopelletierineME10740486786C061846.64156.1385
N-Methylpelletierine_2MethylisopelletierineME10740586786C061848.35156.1385
N,N'-Diacetylhydrazine-ME10733672884C166220.85117.0665
N,N-DimethylhistidineN,N-DimethylhistidineME107337440274C042593.08184.1082
N-Nitrosoguvacoline_1-ME10740662103C194823.58171.0766
N-Nitrosoguvacoline_2-ME10740762103C194821.31171.0765
N-Nitrosopiperidine_1-ME1074087526C192846.66115.087
N-Nitrosopiperidine_2-ME1074097526C192840.89115.0872
Nona-2,6-dienal-ME107410643731C0849911.27139.1119
Nonane-4,6-dioneNonane-4,6-dioneME10741126454C0244511.31157.1224
(+)-NorephedrinePhenylpropanolamineME10666226934C0234310.12152.1071
N(PAI)-METHYL-L-HISTIDINE3-MethylhistidineME10733564969C011520.78170.0925
N-PhosphohypotaurocyamineN(omega)-PhosphohypotaurocyamineME10741216019959C036241.95232.0129
N-Trimethyl-2-aminoethylphosphonate_1-ME1074131014C064598.34169.086
N-Trimethyl-2-aminoethylphosphonate_2-ME1074141014C064598.94169.086
NuatigeninNuatigeninME107415440453C0471513.26431.3158
O-Butanoylcarnitine_1CAR 4:0ME107416213144C028627.61232.1543
O-Butanoylcarnitine_2CAR 4:0ME107417213144C028626.77232.1544
Octanoic acidCaprylic acidME107418379C0642311.72145.1224
OctylamineOctylamineME1074198143C017408.44130.1592
O-Decanoyl-L-carnitineCAR 10:0ME10742011953821C0329911.98316.2481
OleoylethanolamideOleoyl-EAME1074215283454C2079215.41326.3055
O-Propanoylcarnitine_1CAR 3:0ME107422188824C030176.93218.1388
O-Propanoylcarnitine_2CAR 3:0ME107423188824C030173.19218.1388
O-Propanoylcarnitine_3CAR 3:0ME107424188824C030173.55218.1388
O-Propanoylcarnitine_4CAR 3:0ME107425188824C030179.2218.1387
OrcinolOrcinolME10742610436C007277.84125.06
OrnalineNopalinic acidME1074274474580C0168310263.1262
Otonecine_1OtonecineME1074285281740C103561.7186.1126
Otonecine_2OtonecineME1074295281740C103563.87186.1126
O-Ureido-L-serineO-Ureido-serineME10743071464513C206399.34164.0652
Oxidized Latia luciferin4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanoneME107431519382C0352714.47195.1745
Pantothenate_1Pantothenic acidME107432988C008648.22220.116
Pantothenate_2Pantothenic acidME107433988C008647.75220.116
Paramethadione_1ParamethadioneME1074348280C074117.37158.0813
Paramethadione_2ParamethadioneME1074358280C074113.92158.0814
Paramethadione_3ParamethadioneME1074368280C074116.56158.0814
Paramethadione_4ParamethadioneME1074378280C074111.5158.0814
p-Benzoquinone_1QuinoneME1074384650C004720.79109.0289
p-Benzoquinone_2QuinoneME1074394650C004722.11109.0289
p-Benzosemiquinone-ME10744046173720C023892.14110.0354
p-Cumate4-Isopropylbenzoic acidME1074413417835C0657816.57165.0912
Peganine-ME10744272610C107336.96189.1024
Penitrem D_1-ME10744376308902C2059613.2568.3398
Penitrem D_2-ME10744476308902C2059612.46568.3402
Pentachloroethane-ME1074456419C194960.75200.8592
PentanamidePentanamideME10744612298C018421.44102.0919
PhenacetinPhenacetinME1074474754C075916.52180.102
Phendimetrazine_1PhendimetrazineME10744812460C079047.7192.1383
Phendimetrazine_2PhendimetrazineME10744912460C0790411.2192.1384
PhenmetrazinePhenmetrazineME1074504762C074327.41178.1228
Phenyl acetatePhenyl acetateME10745131229C005487.8137.0598
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME10745292258C041488.07265.1183
PhenylhydrazinePhenylhydrazineME1074537516C023042.12109.0765
PhenylpyruvatePhenylpyruvic acidME107454997C001663.62165.0547
Phosphoagmatine-ME10745572734288C027267.58211.094
PhosphodimethylethanolamineN,N-Dimethylethanolamine phosphateME107456151438C1348213.15170.056
PhthalatePhthalic acidME1074571017C0160613.66167.034
Phytuberin_1PhytuberinME107458442387C0970912.89295.1905
Phytuberin_2PhytuberinME107459442387C0970913.27295.1905
Piperidine_1PiperidineME1074608082C017462.7186.0971
Piperidine_2PiperidineME1074618082C017462.3586.0971
Piperidione_1PiperidioneME1074626465C177308.34170.1176
Piperidione_2PiperidioneME1074636465C177307.13170.1176
Piperidione_3PiperidioneME1074646465C177307.79170.1177
Piperidione_4PiperidioneME1074656465C1773010.08170.1177
PirbuterolPirbuterolME1074664845C078076.47241.1545
PirimicarbPirimicarbME10746731645C110797.18239.1488
PorphobilinogenPorphobilinogenME1074681021C009316.88227.1026
Precocene IIPrecocene IIME10746912565C0901814.32221.1173
Prekinamycin-ME107470443804C1239313.23319.0733
Prenol3-Methyl-2-buten-1-olME10747111173C013903.8187.0812
Prenyl caffeatePrenyl caffeateME1074725281790C1048710.07249.1098
PropanoatePropionic acidME1074731032C001630.8475.0448
Propyl cinnamatePropyl cinnamateME1074745270647C063609.95191.1069
ProtoanemoninProtoanemoninME10747566948C070900.7997.029
Pseudopelletierinepsi-PelletierineME10747611096C108657.94154.1228
Pulcherriminic acidPulcherriminic acidME1074773083664C205150.86257.1471
p-Xylenep-XyleneME1074787809C067568.76107.0861
PyridostigminePyridostigmineME1074794991C074102.15182.1038
PyridoxalPyridoxalME1074801050C0025010.46168.0656
Pyridoxamine_1PyridoxamineME1074811052C005346.07169.0972
Pyridoxamine_2PyridoxamineME1074821052C005346.49169.0972
PYRIDOXINEPyridoxineME1074831054C003143.08170.0813
QUINATE_1Quinic acidME1074846508C002960.89215.0526
QUINATE_2Quinic acidME1074856508C002960.85193.0708
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate-ME1066875459971C045467.75191.0895
Rehmaionoside C-ME10748611740990C1745211.56389.2172
RetronecineRetronecineME10748710198C061777.92156.102
Ripazepam-ME10748833474C1951812.27269.1385
RishitinRishitinME107489108064C0971516.45223.1694
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1(S)-1-Piperideine-6-carboxylic acidME10668824771808C004502.12128.0709
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2(S)-1-Piperideine-6-carboxylic acidME10668924771808C004501.14128.0709
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_3(S)-1-Piperideine-6-carboxylic acidME10669024771808C004501.64128.0709
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_4(S)-1-Piperideine-6-carboxylic acidME10669124771808C004506.81128.0708
Saccharin sodium anhydrous_1-ME107490656582C122841.3205.9873
Saccharin sodium anhydrous_2-ME107491656582C122842.33205.9872
S-Allyl-L-cysteine_1S-AllylcysteineME1074929793905C167593.09162.0583
S-Allyl-L-cysteine_2S-AllylcysteineME1074939793905C167591.02162.058
S-Allyl-L-cysteine_3S-AllylcysteineME1074949793905C167593.45162.0583
S-Allyl-L-cysteine_4S-AllylcysteineME1074959793905C167596.69162.0584
S-Allyl-L-cysteine_5S-AllylcysteineME1074969793905C167592.48162.0583
SARCOSINESarcosineME1074971088C002130.75112.0373
(S)-ATPA_1(S)-ATPAME106692447407C137331.61229.1183
(S)-ATPA_2(S)-ATPAME106693447407C137337.64229.1185
Sebacic acid_1Sebacic acidME1074985192C082770.78203.1292
Sebacic acid_2Sebacic acidME1074995192C082779.97203.1279
Sebacic acid_3Sebacic acidME1075005192C0827710.77203.128
SerotoninSerotoninME1075015202C007801.98177.1022
ShikimateShikimic acidME1075028742C004934.3175.0604
Sinapyl alcoholSinapyl alcoholME1075035280507C0232510.9211.0966
Sodium ortho-phenylphenate-ME10750423675735C192988.08193.0632
Sodium sulfateSulfateME10750524436C131990.89142.9387
Sphingosine_1SphingosineME1075065280335C0031915.23300.2897
Sphingosine 1-phosphateSphingosine 1-phosphateME1075085283560C0612412.52380.2565
Sphingosine_2SphingosineME1075075280335C0031914.09300.2898
Stovaine_1AmylocaineME10750910767C141698.27236.1645
Stovaine_2AmylocaineME10751010767C141699.36236.1644
StyreneStyreneME1075117501C070838.7105.0704
Suberic acid_1Suberic acidME10751210457C082788.68175.0965
Suberic acid_2Suberic acidME10751310457C082786.86175.0965
Suberic acid_3Suberic acidME10751410457C082789.3175.0966
Succimer-ME1075159354C075982.14182.9771
Succinate_1Succinic acidME1075161110C000420.84119.0342
Succinate_2Succinic acidME1075171110C000421.28119.0341
Succinic anhydrideSuccinic anhydrideME1075187922C195240.79101.0238
Succinimide_1SuccinimideME10751911439C072731.81100.0399
Succinimide_2SuccinimideME10752011439C072731.29100.0399
SUCROSESucroseME1075215988C000890.9365.1054
Sulcatone_1SulcatoneME1075229862C072878.59127.112
Sulcatone_2SulcatoneME1075239862C072879.13127.112
Sulfacetamide sodium anhydrous-ME1075244022878C080511.3119.0181
SulfamethazineSulfamethazineME1075255327C1953011.54279.0935
(-)-Sympatol_1D-SynephrineME106657854067C018698.85168.102
(-)-Sympatol_2D-SynephrineME106658854067C018697.29168.102
Tabtoxinine-beta-lactam_1-ME107526-C209182.28189.087
Tabtoxinine-beta-lactam_2-ME107527-C209181.42189.0871
Tabtoxinine-beta-lactam_3-ME107528-C209183.13189.087
TAURINETaurineME1075291123C002450.77126.0222
TaurocyamineTaurocyamineME10753068340C019596.24168.0454
Taxa-4(20),11(12)-dien-5alpha-yl acetate_1-ME107531443486C1189616.27331.2633
Taxa-4(20),11(12)-dien-5alpha-yl acetate_2-ME107532443486C1189616.62331.2633
Terpendole E-ME10753310094631C2053613.79438.2984
Terpendole G-ME10753410411534C2058612.81452.2778
TESThr-Glu-SerME10753581831C053533.84230.0702
Thiomorpholine 3-carboxylate_1Thiomorpholine-3-carboxylic acidME107536440159C039010.81148.0425
Thiomorpholine 3-carboxylate_2Thiomorpholine-3-carboxylic acidME107537440159C039011.48148.0427
Thiomorpholine 3-carboxylate_3Thiomorpholine-3-carboxylic acidME107538440159C039013.56148.0427
ThymineThymineME1075391135C001786.22127.0504
THYMINEThymineME1075401135C001783.49127.0505
Tolmetin sodium-ME10754123665411C023280.81280.092
Toluene-cis-dihydrodiol_1(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolME1075421141C045927.57127.0756
Toluene-cis-dihydrodiol_2(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolME1075431141C045924.16127.0756
Toluene-cis-dihydrodiol_3(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diolME1075441141C045926.98127.0756
Tolylacetonitrile_1-ME107545-C025967.75132.0809
Tolylacetonitrile_2-ME107546-C025967.75132.0795
Tos-Lys-CH2Cl-ME10754773094C0089610.88333.1041
TRANS-CINNAMATEtrans-Cinnamic acidME107550444539C004239.89149.0598
trans-Cinnamate_1trans-Cinnamic acidME107548444539C004236.42149.0599
trans-Cinnamate_2trans-Cinnamic acidME107549444539C0042313.69149.0598
TransfluthrinTransfluthrinME107551656612C134101.24371.0199
Traumatic acidTraumatic acidME1075525283028C1630810.61229.1435
TremetoneTremetoneME10755378673C0899214.32203.1068
Trimethylamine N-oxideTrimethylamine N-oxideME1075541145C011040.9976.0765
Tris(butoxyethyl)phosphate-ME1075556540C1444613.71399.251
TropinoneTropinoneME107556446337C007837.02140.1071
Trp-P-1-ME1075575284474C193069.21212.1182
Tussilagine_1TussilagineME107558185071C104116.2200.1282
Tussilagine_2TussilagineME107559185071C104113.62200.1283
Tussilagine_3TussilagineME107560185071C104114.46200.1282
Tyramine_1TyramineME1075615610C004837.11138.0915
Tyramine_2TyramineME1075625610C004837.95138.0914
UracilUracilME1075631174C001063.01113.0351
URACILUracilME1075641174C001061.51113.035
URATEUric acidME1075651175C003661.96169.0356
UreidoacrylateUreidoacrylic acidME1075661751484C202541.58131.0454
Uridine_1UridineME1075676029C002993.01245.0768
Uridine_2UridineME1075686029C002991.58245.0768
Urocanate_1Urocanic acidME1075691549103C007853.17139.0504
Urocanate_2Urocanic acidME1075701549103C007851.72139.0505
Vanillyl alcohol4-Hydroxy-3-methoxybenzenemethanolME10757162348C063177.81155.0704
WarfarinWarfarinME10757254678486C015419.34155.0598
Xanthan-ME1075747107C0146413.32183.0806
XanthineXanthineME1075751188C003852.64153.0409
XYLITOLXylitolME1075766912C003790.8175.0577
ZAPAZAPAME1075775282249C136950.93147.0224
Zeatintrans-ZeatinME107578449093C003716.75220.1172
ZingeroneZingeroneME10757931211C1749713.52195.1017


Analysis: ESI Negative mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-Hydroxyhippuric acidSalicyluric acidME10758010253C075887.4194.0451
2-HYDROXYPHENYLACETIC ACID2-Hydroxyphenylacetic acidME10758111914C019837.6151.039
3-(2-HYDROXYPHENYL)PROPANOATE3-(2-Hydroxyphenyl)propanoic acidME107582873C011988.89165.0548
3,4-DIHYDROXYPHENYLACETATE3,4-Dihydroxybenzeneacetic acidME107583547C011616.99167.0339
3-SULFINO-L-ALANINE3-Sulfino-alanineME1075841549098C006060.88152.0011
3-UREIDOPROPIONATEUreidopropionic acidME107585111C026421.55131.045
4-HYDROXYBENZALDEHYDE_14-HydroxybenzaldehydeME107586126C006338.06121.0282
4-HYDROXYBENZALDEHYDE_24-HydroxybenzaldehydeME107587126C006337.89121.0282
4-METHYL-2-OXO-PENTANOIC ACIDKetoleucineME10758870C002337.12129.0545
4-PYRIDOXATE4-Pyridoxic acidME1075896723C008476.02182.045
5-OXO-L-PROLINE_1Pyroglutamic acidME1075907405C018791.95128.0341
5-OXO-L-PROLINE_2Pyroglutamic acidME1075917405C018791.99130.0497
ALDOPENTOSEAldopentoseME107592--0.85149.0445
ALLANTOINAllantoinME107593204C015510.87157.0357
Arachidonic Acid (20:4)Arachidonic acidME107594444899C0021916.12303.2333
ASPARAGINEAsparagineME1075956267C001520.77131.0449
ASPARTATEAspartic acidME1075965960C000491.01132.0291
BENZOATEBenzoic acidME107597243C001808.71121.0282
C6H12O6-HEXOSE/KETOSE/INOSITOLHexoseME107598--0.82179.0552
CAFFEATECaffeic acidME1075991549111C014817.59181.0497
Catechol SulfateCatechol sulfateME1076003083879-7.2188.9854
CITRAMALATE_1Citramalic acidME1076011081C008152.44171.0264
CITRAMALATE_2Citramalic acidME1076021081C008152.36147.0287
CITRULLINECitrullineME1076039750C003270.84174.0875
CREATINECreatineME107604586C003000.98130.0609
Docosahexaenoic Acid (22:6)DHAME107605445580C0642915.87327.2328
ETHYLMALONIC ACIDEthylmalonic acidME10760611756-6.29131.0337
Ferulic acid sulfateFerulic acid 4-sulfateME1076076305574-8.31273.0076
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONEGluconic acid/GulonolactoneME107608--0.82195.0502
GLUCOSE/FRUCTOSE [M+Cl]-HexoseME107609-C00293/C014960.79215.0321
GLUTARATEGlutaric acidME107610743C004895131.0337
GLYCERIC ACIDGlyceric acidME107611439194C002580.9105.0179
GLYCOCHOLATEGlycocholic acidME10761210140C0192110.01464.3022
GUANINEGuanineME107613764C002421.63150.041
HEXOSE ALCOHOL-ME107614--0.83181.0709
HYPOXANTHINEHypoxanthineME107615790C002622.15135.0298
INDOLE-3-ACETATEIndoleacetic acidME107616802C009549.28174.0551
ISOCITRIC ACIDIsocitric acidME1076171198C003111.25215.0144
L-CARNITINECarnitineME107618288-1.02196.0738
L-Cysteine-S-SulfateCysteine-S-sulfateME107619115015C058240.83199.9685
LEUCINELeucineME1076206106C001232.72130.0861
L-GLUTAMIC ACIDGlutamic acidME10762133032-0.82146.0447
L-GLUTAMINEGlutamineME1076225961C000640.78145.0607
L-HISTIDINEHistidineME1076236274C001350.75154.061
Linoleic Acid (18:2)Linoleic acidME1076245280450C0159516.38279.2327
L-ISOLEUCINEIsoleucineME1076256306C004072.51130.0861
L-SERINESerineME1076265951C000650.76104.0339
L-TYROSINETyrosineME1076276057C000823.62180.0657
L-VALINEValineME1076286287C001831.22116.0703
LysoPE (18:1)LPE 18:1ME1076299547071-13.63480.3099
MALATE_1Malic acidME107630222656C001491.3133.013
MALATE_2Malic acidME107631222656C001491.15133.013
MALEIC ACIDMaleic acidME107632444266C013842.46117.018
MALONATEMalonic acidME107633867C003831.02103.0023
METHYLMALONATEMethylmalonic acidME107634487C021702.65117.018
MEVALOLACTONEMevalolactoneME10763510428-2.35147.0651
Mono-(2-Ethylhexyl) PhthalateMonoethylhexyl phthalic acidME10763620393C0334313.67277.1444
Mono-(2-Ethylhexyl) Phthalate DimerMonoethylhexyl phthalic acidME10763720393C0334313.63540.3302
N-ACETYL-DL-SERINEN-AcetylserineME107638352294-1.17146.0447
N-ACETYL-D-MANNOSAMINEN-Acetyl-mannosamineME107639439281-0.83256.0594
N-ACETYLGLYCINEN-AcetylglycineME10764010972-1.3116.034
N-ACETYL-L-ALANINEN-AcetylalanineME10764188064-2.37130.0497
N-ACETYL-L-ASPARTIC ACID_1N-Acetylaspartic acidME10764265065C010421.86174.0398
N-ACETYL-L-ASPARTIC ACID_2N-Acetylaspartic acidME10764365065C010421.71174.0398
N-ACETYL-L-ASPARTIC ACID_3N-Acetylaspartic acidME10764465065C010421.53176.0554
N-ACETYL-L-LEUCINEN-AcetylleucineME10764575619C029977.81172.097
N-FORMYLGLYCINEN-FormylglycineME10764675606-1.14102.0183
N-METHYL-L-GLUTAMATE_1N-Methyl-glutamic acidME107647439377C010461.01160.0605
N-METHYL-L-GLUTAMATE_2N-Methyl-glutamic acidME107648439377C010460.9160.0604
P-Cresol Sulfatep-Cresol sulfateME1076494615423-8.74187.0062
PhenylalaninePhenylalanineME1076506140C000796.42164.0707
Pimelic AcidPimelic acidME107651385C026562.19159.0652
Salicylic Acid-D4Salicylic acidME10765246782907-10.14141.0484
S-CARBOXYMETHYL-L-CYSTEINES-Carboxymethyl-cysteineME107653193653C037270.91180.0327
SulfoacetaldehydeSulfoacetaldehydeME107654160226C005930.78122.9744
TAURINETaurineME1076551123C002450.78124.0061
THREONINE/HOMOSERINEThreonine/HomoserineME107656--0.8118.0496
TryptophanTryptophanME1076576305C000787.75203.082
Tryptophan-2,3,3-D3TryptophanME107658--7.75206.1007
URATEUric acidME1076591175C003661.96167.0201
URIDINEUridineME1076606029C002993.02243.062
UROCANATEUrocanic acidME1076611549103-2.13137.0344
VanillolosideVanillolosideME10766244577222-7.87315.109
VanilloylglycineVanilloylglycineME1076633083688-7.74224.0561
XANTHINEXanthineME1076641188C003852.66151.025
Xylenesulfonate-ME10766522218081-8.29185.027


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