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Analysis: POSITIVE ION MODE/Peak Area

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Desacetyltaxuyunnanin C-ME1109935460449C155389.87463.2707
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluo...-ME110994228786C146646.53437.2353
11H-Benz[bc]aceanthrylene-ME110995164558C193350.84241.1027
1,2,3-Trihydroxybenzene1,2,3-TrihydroxybenzeneME1109891057C011080.83127.0394
1,2,6-Hexanetriol-ME1109907823C203345.71135.1021
1,8-Dinitropyrene_1-ME11099139185C144232.32293.0540
1,8-Dinitropyrene_2-ME11099239185C144232.22293.0540
1'-Acetoxyeugenol acetate1'-Acetoxyeugenol acetateME1109964484222C104277.09265.1053
1-Aminocyclopropane-1-carboxylate1-Aminocyclopropanecarboxylic acidME110997535C012341.57102.0556
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol-ME11099825200474C0129812.50221.1249
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate-ME1109995281976C118110.82263.0088
1-Methyladenosine1-MethyladenosineME11100027476C024943.63282.1212
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine-ME1110013983C1390312.82482.3593
1-PalmitoylglycerophosphocholineLPC 16:0/0:0ME111002460602C0410212.43497.3455
1-Phenylethylamine-ME1110037408C024555.59122.0969
1-Pyrroline-2-carboxylate1-Pyrroline-2-carboxylic acidME111004440046C035641.96114.0555
(1-Ribosylimidazole)-4-acetateImidazoleacetic acid ribosideME110962440569C051311.49259.0922
2,2',3-Trihydroxybiphenyl-ME111007569C035690.81203.0721
2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran...-ME111008255266C150568.86327.1411
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_12,2-Dimethyl-8-prenylchromene 6-carboxylic acidME111009441962C090039.21273.1494
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_22,2-Dimethyl-8-prenylchromene 6-carboxylic acidME111010441962C090038.75273.1492
2,3,5-Trihydroxytoluene2,3,5-TrihydroxytolueneME11101113026C033382.10141.0545
2,3,6-Trihydroxypyridine2,3,6-TrihydroxypyridineME111012440020C034581.20128.0347
2,3-DimethylmaleateDimethyl maleateME1110135459894C009220.83145.0497
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile-ME1110143003768C150843.60283.1224
2-(3'-Methylthio)propylmalic acid2-(3-Methylthiopropyl)malic acidME11100524883455C172141.67223.0633
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol-ME11101562C065981.32198.9461
2,4,6-Trichloro-4'-biphenylol-ME111016105036C141890.96272.9639
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11101756927717C199725.25247.1286
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11101856927717C199722.08247.1287
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11101956927717C199725.67247.1285
2,4-DPDichlorpropME1110208427C110201.33234.9907
2,5-Dichloro-4-oxohex-2-enedioate2,5-Dichloro-4-oxohex-2-enedioateME11102111966252C128350.75226.9514
2,5-Dioxopentanoate-ME11102221872870C004331.67131.0343
2-(6'-Methylthio)hexylmalic acid-ME11100644237240C172261.46265.1115
2-Aceto-2-hydroxybutanoate_12-AcetolactateME11102321C006596.26147.0672
2-Aceto-2-hydroxybutanoate_22-AcetolactateME11102421C006590.90147.0656
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME111025443587C120275.55216.1229
2-Amino-9H-pyrido[2,3-b]indole-ME11102662805C191863.37184.0864
2-Aminoadenosine2-AminoadenosineME11102772200C009397.16283.1158
2-Aminomuconate2-Aminomuconic acidME11102820849110C022206.99158.0460
2-Chloro-cis,cis-muconate-ME1110299543209C035721.35176.9961
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME111030-C0334312.11279.1597
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME111031-C033438.93279.1578
2-Ethylhexyl phthalate_3Monoethylhexyl phthalic acidME111032-C0334313.22279.1597
2-Ethylhexyl phthalate_4Monoethylhexyl phthalic acidME111033-C033439.66279.1601
2-Furoate2-Furoic acidME1110346919C015460.92113.0238
2-Hydroxycyclohexan-1-one_12-Hydroxycyclohexan-1-oneME11103510785C011475.70115.0757
2-Hydroxycyclohexan-1-one_22-Hydroxycyclohexan-1-oneME11103610785C011476.66115.0759
2-Hydroxyethylphosphonate2-Hydroxyethylphosphonic acidME11103789954C064511.26127.0158
2-Hydroxymethylclavam-ME1110383050259C173570.83144.0656
2-Methylaminoadenosine_1-ME111039439946C032189.24297.1318
2-Methylaminoadenosine_2-ME111040439946C032188.70297.1322
2-Naphthylamine_12-AminonaphthaleneME1110417057C022276.26144.0816
2-Naphthylamine_22-AminonaphthaleneME1110427057C022276.72144.0812
2-Oxoglutaramate2-Keto-glutaramic acidME11104348C009401.20146.0449
2-Oxosuberate-ME111044146903C165896.26189.0742
2-Thiophenesulfonamide-ME11104572881C147640.25163.9838
3-(2-Hydroxyphenyl)propanoate3-(2-Hydroxyphenyl)propanoic acidME1110466930705C0119811.95167.0706
3,3'-Dimethylbisphenol A-ME1110476620C1433911.09257.1539
3,4-Dihydroxyphenylethyleneglycol_13,4-DihydroxyphenylglycolME11104891528C055765.51171.0647
3,4-Dihydroxyphenylethyleneglycol_23,4-DihydroxyphenylglycolME11104991528C055760.81171.0633
3,4-Dihydroxyphenylethyleneglycol_33,4-DihydroxyphenylglycolME11105091528C055763.03171.0634
3,4-Methylenedioxymethamphetamine_13,4-MethylenedioxymethamphetamineME1110511615C075777.14194.1159
3,4-Methylenedioxymethamphetamine_23,4-MethylenedioxymethamphetamineME1110521615C075775.39194.1176
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1-ME111053439472C0129210.02407.2800
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2-ME111054439472C012928.75407.2800
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3-ME111055439472C012929.49407.2798
(3-Arylcarbonyl)-alanine_1-ME110963412786C034506.99194.0812
(3-Arylcarbonyl)-alanine_2-ME110964412786C0345010.06194.0814
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furano...-ME11105653665C192050.78216.9224
3-Chloro-D-alanine_13-Chloro-D-alanineME111057439771C026340.69124.0148
3-Chloro-D-alanine_23-Chloro-D-alanineME111058439771C026345.01124.0153
3-Chloro-D-alanine_33-Chloro-D-alanineME111059439771C026341.37124.0153
3-Dehydroecdysone_13-DehydroecdysoneME1110605460083C0251310.09463.3040
3-Dehydroecdysone_23-DehydroecdysoneME1110615460083C0251310.91463.3042
3-Dehydroshikimate3-DehydroshikimateME111062439774C026371.96173.0437
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1-ME111063251872C150579.84373.2743
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2-ME111064251872C150579.37373.2743
3-Hydroxyanthranilate_13-Hydroxyanthranilic acidME11106586C006321.51154.0479
3-Hydroxyanthranilate_23-Hydroxyanthranilic acidME11106686C006325.13154.0502
3-Hydroxy-L-glutamate3-Hydroxyglutamic acidME111067439897C030663.12164.0541
3-Ketosphingosine3-KetosphingosineME1110689839212C0612111.28298.2737
3-Methyl-2-oxobutanoic acidKetoisovaleric acidME11106949C001410.88117.0552
3-Methyleneoxindole_13-MethyleneoxindoleME111070150946C027966.29146.0601
3-Methyleneoxindole_23-MethyleneoxindoleME111071150946C027967.44146.0599
3-Methyleneoxindole_33-MethyleneoxindoleME111072150946C027968.36146.0600
3-Methylguanine_13-MethylguanineME11107376292C022305.40166.0718
3-Methylguanine_23-MethylguanineME11107476292C022302.69166.0729
3-O-alpha-Mycarosylerythronolide B3-O-alpha-Mycarosylerythronolide BME111075441108C0663011.89547.3461
3-Sulfocatechol3-SulfocatecholME1110769543247C063361.87191.0000
3-Sulfomuconate-ME1110779543213C066752.31222.9905
3-Sulfopyruvate3-Sulfopyruvic acidME111078440717C055281.94168.9789
3-tert-Butyl-5-methylcatechol_13-tert-Butyl-5-methylcatecholME11107966095C0392910.06181.1224
3-tert-Butyl-5-methylcatechol_23-tert-Butyl-5-methylcatecholME11108066095C0392914.37181.1224
4-Acetamidobutanoate_14-Acetamidobutanoic acidME1110826991994C029464.55146.0813
4-Acetamidobutanoate_24-Acetamidobutanoic acidME1110836991994C029461.20146.0814
4-Amino-2-hydroxylamino-6-nitrotoluene_1-ME1110849543061C1640312.27184.0733
4-Amino-2-hydroxylamino-6-nitrotoluene_2-ME1110859543061C1640311.78184.0734
4-Amino-5-hydroxymethyl-2-methylpyrimidine4-Amino-5-hydroxymethyl-2-methylpyrimidineME111086777C012791.43140.0825
4-Aminobiphenyl4-AminobiphenylME1110877102C1099812.26170.0967
4-Aminobutanoategamma-Aminobutyric acidME111088119C003340.88104.0712
4-Cumylphenol4-CumylphenolME11108911742C1425812.70213.1275
4-Dodecylphenol_14-DodecylphenolME11109066030C1424514.61263.2367
4-Dodecylphenol_24-DodecylphenolME11109166030C1424513.79263.2364
4-Fluorocyclohexadiene-cis,cis-1,2-diol_1-ME11109211829464C164835.40131.0496
4-Fluorocyclohexadiene-cis,cis-1,2-diol_2-ME11109311829464C164838.04131.0496
4-Guanidinobutanal_14-GuanidinobutanalME111094559C026471.73130.0977
4-Guanidinobutanal_24-GuanidinobutanalME111095559C026474.95130.0978
4-Guanidinobutanoate_14-Guanidinobutanoic acidME111096500C010356.71146.0935
4-Guanidinobutanoate_24-Guanidinobutanoic acidME111097500C010351.72146.0925
4-Hydroxy-3-nitrosobenzamide4-Hydroxy-3-nitrosobenzamideME111098443631C121142.29167.0467
4-Hydroxy-4-methylglutamate(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acidME11109923377630C060341.00178.0711
4-Hydroxybutanoic acid_14-Hydroxybutyric acidME11110010413C009892.29105.0552
4-Hydroxybutanoic acid_24-Hydroxybutyric acidME11110110413C009891.90105.0551
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME111102127C006427.65153.0551
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanolME111081104856C195746.26210.1256
4-Nitrophenol4-NitrophenolME111103980C008703.09140.0347
4-Oxocyclohexanecarboxylate-ME111104192730C037671.49143.0688
4-Oxoproline_14-Oxo-prolineME111105107541C018771.96130.0501
4-Oxoproline_24-Oxo-prolineME111106107541C018770.81130.0500
4-Phenethylphenol_1-ME11110780630C143406.54199.1102
4-Phenethylphenol_2-ME11110880630C1434011.66199.1117
4-Prenylresveratrol4-PrenylresveratrolME1111095281725C1028512.41297.1485
4-Pyridoxate4-Pyridoxic acidME1111106723C008475.15184.0602
4-Vinylcyclohexene-ME1111117499C193107.22109.1019
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_1DHAME110965445580C0642914.19329.2475
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_2DHAME110966445580C0642912.79329.2475
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1109679831416C1618511.11357.2805
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1109689831416C161859.18357.2801
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1109699831416C1618514.91357.2802
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1109709831416C1618510.21357.2780
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME1111121136C042941.47144.0484
5,6-Dihydrothymine_1DihydrothymineME11111393556C009060.99129.0659
5,6-Dihydrothymine_2DihydrothymineME11111493556C009062.50129.0662
5,6-DihydrouracilDihydrouracilME111115649C004291.34115.0507
5-Acetamidopentanoate_15-Acetamidovaleric acidME111116439903C030872.32160.0970
5-Acetamidopentanoate_25-Acetamidovaleric acidME111117439903C030875.92160.0971
5-Acetamidopentanoate_35-Acetamidovaleric acidME111118439903C030871.30160.0971
5alpha-Androstan-17beta-ol propionate-ME111119238386C1537315.31333.2789
5-Aminolevulinate_15-Amino-levulinic acidME111120137C004300.84132.0659
5-Aminolevulinate_25-Amino-levulinic acidME111121137C004302.10132.0657
5-exo-Hydroxy-1,2-campholide5-exo-Hydroxy-1,2-campholideME111122440138C038437.53185.1155
5-Guanidino-2-oxopentanoate2-OxoarginineME111123558C037711.22174.0876
5-Hydroxyindoleacetate_15-Hydroxyindoleacetic acidME1111241826C056356.93192.0658
5-Hydroxyindoleacetate_25-Hydroxyindoleacetic acidME1111251826C056357.09192.0658
5-Hydroxy-L-tryptophan_15-Hydroxy-tryptophanME111126439280C006433.87221.0920
5-Hydroxy-L-tryptophan_25-Hydroxy-tryptophanME111127439280C006432.40221.0921
5-Hydroxy-L-tryptophan_35-Hydroxy-tryptophanME111128439280C006435.57221.0918
5-Hydroxypentanoate5-Hydroxyvaleric acidME11112925945C028040.96119.0706
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME11113068759C058448.75255.0655
5-Methylthiopentanaldoxime5-MethylthiopentanaldoximeME11113125010757C172450.81148.0808
5-Nitro-ortho-anisidine2-Methoxy-5-nitroanilineME1111327447C194690.81169.0588
5-N-Methyloxaluric acid-ME111133443075C111171.18147.0409
5-O-Methyl-myo-inositol1D-5-O-Methyl-myo-inositolME111134439990C033656.98195.0851
5-Sulfosalicylate_15-Sulfosalicylic acidME1111357322C161993.93218.9947
5-Sulfosalicylate_25-Sulfosalicylic acidME1111367322C161992.28218.9955
5-Sulfosalicylate_35-Sulfosalicylic acidME1111377322C161994.31218.9950
5-Ureido-4-imidazole carboxylate_1-ME111138155C055156.67171.0497
5-Ureido-4-imidazole carboxylate_2-ME111139155C055150.97171.0515
6,8-Dimethyl-6,7,8,9-tetradehydroergoline-ME11114057339211C2045713.80238.1460
6,8-Dimethyl-6,7-didehydroergoline_1-ME11114157339187C2040916.17240.1621
6,8-Dimethyl-6,7-didehydroergoline_2-ME11114257339187C2040915.79240.1621
(6Z,9Z,12Z)-Octadecatrienoic acid_1gamma-Linolenic acidME1109715280933C0642612.07279.2321
(6Z,9Z,12Z)-Octadecatrienoic acid_2gamma-Linolenic acidME1109725280933C0642613.95279.2319
7,8-Diaminononanoate7,8-Diaminononanoic acidME111143652C010370.82189.1603
7-Chloroemodin7-ChloroemodinME111144442729C103116.26305.0220
8-DeoxylactucinDeoxylactucinME111145442196C093929.70261.1102
(8Z,11Z,14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME1109735280581C0324214.94307.2625
9,12,13-TriHOME_19,12,13-TriHOMEME1111469858729C1483310.34331.2484
9,12,13-TriHOME_29,12,13-TriHOMEME1111479858729C148339.77331.2483
(9Z)-Hexadecenoic acid_1Palmitoleic acidME110974445638C0836211.73255.2323
(9Z)-Hexadecenoic acid_2Palmitoleic acidME110975445638C0836214.38255.2324
(9Z)-Hexadecenoic acid_3Palmitoleic acidME110976445638C0836212.77255.2323
(9Z)-Hexadecenoic acid_4Palmitoleic acidME110977445638C0836212.35255.2322
(9Z)-Octadecenoic acidOleic acidME110978445639C0071215.75283.2637
AbacavirAbacavirME111148441300C076246.42287.1607
Abietate_1Abietic acidME11114910569C0608712.52303.2326
Abietate_2Abietic acidME11115010569C0608713.85303.2309
AcutumidineAcutumidineME111151442840C105650.86384.1209
Agroclavine_1AgroclavineME11115273484C0902314.62239.1538
Agroclavine_2AgroclavineME11115373484C0902314.99239.1534
Alantolactone_1AlantolactoneME11115472724C0928914.18233.1545
Alantolactone_2AlantolactoneME11115572724C0928912.51233.1535
Albafuran A-ME1111565281297C087328.57379.1919
AllantoateAllantoic acidME111157203C004990.74177.0612
AllantoinAllantoinME111158204C015510.91159.0512
Allidochlor-ME1111597157C1904311.71174.0678
alpha-Ergocryptine-ME111160134551C0754511.87576.3194
alpha-Erythroidinealpha-ErythroidineME111161441076C0653111.34274.1454
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol-ME111162231445C1502813.66304.1714
alpha-Ionone_1alpha-IononeME1111635282108C1228613.32193.1588
alpha-Ionone_2alpha-IononeME1111645282108C1228615.30193.1586
alpha-Ionone_3alpha-IononeME1111655282108C1228614.63193.1588
alpha-Methylstyrene_1-ME1111667407C143959.22119.0859
alpha-Methylstyrene_2-ME1111677407C1439511.36119.0859
alpha-Oxo-benzeneacetic acidPhenylglyoxylic acidME11116811915C021376.67151.0392
alpha-Ribazolealpha-RibazoleME111169160433C057755.89279.1335
alpha-Santoninalpha-SantoninME111170221071C0220613.81247.1318
alpha-Sinensal_1SinensalME1111715281534C0972912.84219.1744
alpha-Sinensal_2SinensalME1111725281534C0972915.92219.1744
Aminoimidazole ribotideAIRME111173161500C033730.86296.0654
AmmelineAmmelineME11117412583C087335.49128.0547
AngelicinAngelicinME11117510658C090603.67187.0400
(-)-Annonaine-ME110958160597C093391.46266.1156
AnthocyaninAnthocyaninME111176145858C155490.68208.0875
Anthopleurine-ME11117714844435C169945.60178.1063
Anthranilate2-Aminobenzoic acidME111178227C001087.39138.0551
ApigeninApigeninME1111795280443C014779.71271.0608
Arachidonate_1Arachidonic acidME111180444899C0021914.41305.2468
Arachidonate_2Arachidonic acidME111181444899C0021912.70305.2467
ArginineArginineME1111826322C000620.81175.1191
Arnebinol-ME1111835281558C0991714.19245.1536
Aromatic aldehyde_1BenzaldehydeME111184240C001935.40107.0497
Aromatic aldehyde_2BenzaldehydeME111185240C001933.37107.0494
Aspartame_1AspartameME111186134601C110456.40295.1298
Aspartame_2AspartameME111187134601C1104511.02295.1271
Bakkenolide A_1Bakkenolide AME111188442173C0935014.38235.1696
Bakkenolide A_2Bakkenolide AME111189442173C0935013.39235.1693
Bakkenolide A_3Bakkenolide AME111190442173C0935012.73235.1698
BeclomethasoneBeclomethasoneME11119120469C0684211.21409.1768
Bentazone-sodium-ME11119213124860C185946.86263.0460
Benz[a]acridine_1-ME1111939180C193371.22230.0956
Benz[a]acridine_2-ME1111949180C1933714.36230.0971
Benz[a]acridine_3-ME1111959180C193379.34230.0960
Benzimidazole1H-BenzimidazoleME1111965798C020090.88119.0589
BenzoateBenzoic acidME111197243C001803.37123.0444
BenzofuranBenzofuranME1111989223C145125.68119.0494
Benzotrichloride-ME1111997367C191662.30194.9510
Benzoyl phosphateBenzoyl phosphateME111200151426C062062.29203.0119
Benzyl 2-methyl-3-oxobutanoateBenzyl 2-methyl-3-oxobutanoateME111201440192C040006.27207.1022
Benzyl nicotinateBenzyl nicotinateME1112027191C128657.45214.0855
beta-Carbolinebeta-CarbolineME11120364961C201577.03169.0764
BetamethasoneBetamethasoneME1112049782C068486.37393.2088
Biochanin ABiochanin AME1112055280373C008148.83285.0769
BiotinBiotinME111206171548C001201.74245.0965
Biotin sulfoxideBiotin sulfoxideME11120783833C203860.81261.0885
Bis(chloromethyl) ether-ME11120810967C191580.14114.9725
BixinBixinME1112096376436C0858215.64395.2208
(+)-Bornane-2,5-dione_1Bornane-2,5-dioneME11095920218C030376.83167.1067
(+)-Bornane-2,5-dione_2Bornane-2,5-dioneME11096020218C0303712.48167.1070
(+)-Bornane-2,5-dione_3Bornane-2,5-dioneME11096120218C0303714.40167.1067
Botrydial_1BotrydialME111210185781C0962210.79311.1847
Botrydial_2BotrydialME111211185781C0962210.99311.1844
BuclizineBuclizineME1112126729C0777711.37433.2410
Bufadienolide_1-ME111213-C169219.88355.2621
Bufadienolide_2-ME111214-C169219.48355.2651
Buprenorphine_1BuprenorphineME111215644073C0800711.31468.3105
Buprenorphine_2BuprenorphineME111216644073C0800713.34468.3108
Buprenorphine_3BuprenorphineME111217644073C0800712.69468.3094
Butabarbital_1ButabarbitalME1112182479C078275.13213.1235
Butabarbital_2ButabarbitalME1112192479C078277.29213.1216
Butabarbital_3ButabarbitalME1112202479C0782712.52213.1232
Calcidiol25-Hydroxyvitamin D3ME1112215283731C0156116.38401.3432
Calcium glycerophosphate-ME111222-C129350.86210.9680
Calcium salicylate-ME111223517068C196001.35315.0181
Calystegin B2Calystegin B2ME111224443000C108512.85176.0923
Capillanol-ME1112255315669C1778310.18175.1118
CCCPCCCPME1112262603C111641.35205.0289
CilastatinCilastatinME1112276435415C0167514.78359.1644
Cinnamaldehyde_1CinnamaldehydeME111228637511C009039.81133.0650
Cinnamaldehyde_2CinnamaldehydeME111229637511C009037.23133.0649
Cinnamaldehyde_3CinnamaldehydeME111230637511C009032.67133.0658
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1112315459789C0658910.19189.0914
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1112325459789C0658910.29189.0916
ClopyralidClopyralidME11123315553C187790.93191.9624
Corticosterone_1CorticosteroneME1112345753C021409.39347.2232
Corticosterone_2CorticosteroneME1112355753C021409.93347.2234
Coumarin_1CoumarinME11123618327169C058516.82147.0444
Coumarin_2CoumarinME11123718327169C058517.54147.0444
CreatineCreatineME111238586C003001.01132.0770
Creatine-D3CreatineME111239--1.01135.0956
Crotanecine_1CrotanecineME111240394146C102841.93172.0970
Crotanecine_2CrotanecineME111241394146C102844.55172.0968
Cryptopleurine-ME11124292765C1058615.97378.2082
Cucurbic acid_1Cucurbic acidME1112435281159C0848213.54213.1468
Cucurbic acid_2Cucurbic acidME1112445281159C084829.09213.1474
Cyclohexane-1,3-dione_1Cyclohexane-1,3-dioneME11124510434C010662.42113.0601
Cyclohexane-1,3-dione_2Cyclohexane-1,3-dioneME11124610434C0106610.52113.0602
Cyclohexane-1,3-dione_3Cyclohexane-1,3-dioneME11124710434C010663.43113.0602
CyclohexylsulfamateCyclamic acidME1112487533C028246.54180.0703
CytidineCytidineME1112496175C004751.74244.0927
Cytosine_1CytosineME111250597C003805.07112.0510
Cytosine_2CytosineME111251597C003801.74112.0509
Cytosine_3CytosineME111252597C003802.29112.0510
Deazaflavin-ME1112535376058C018001.17214.0596
Debromoaplysiatoxin-ME1112542967C051488.50593.3317
Deethylatrazine6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamineME11125522563C065596.26188.0708
Dehydrospermidine-ME11125623657850C158531.17144.1478
Deisopropyldeethylatrazine-ME11125718831C065601.33146.0231
Dethiobiotin_1DethiobiotinME111258445027C019095.37215.1396
Dethiobiotin_2DethiobiotinME111259445027C019097.04215.1389
D-Galactose 6-sulfateGalactose 6-sulfateME111260439386C010672.35261.0283
D-GlucarateGlucaric acidME11126133037C008181.02211.0440
D-GlucoseGlucoseME1112625793C000316.66181.0691
Diacetylaminoazotoluene-ME1112636751C1738012.62310.1534
Dienestrol-ME111264667476C0809012.16267.1380
Diethylene glycol_1Diethylene glycolME1112668117C146891.69107.0710
Diethylene glycol_2Diethylene glycolME1112678117C146897.53107.0708
DiethylpropionDiethylpropionME1112687029C069545.16206.1522
Diethyl sulfate-ME1112656163C147067.18155.0365
Difenpiramide_1-ME111269100472C1772011.95289.1347
Difenpiramide_2-ME111270100472C177208.94289.1347
Dihydro-4,4-dimethyl-2,3-furandione_12-DehydropantolactoneME11127139C011253.89129.0552
Dihydro-4,4-dimethyl-2,3-furandione_22-DehydropantolactoneME11127239C011250.94129.0549
Dihydro-4,4-dimethyl-2,3-furandione_32-DehydropantolactoneME11127339C011251.69129.0527
Dimepiperate_1-ME11127491679C145716.32264.1421
Dimepiperate_2-ME11127591679C145716.57264.1425
DimethisteroneDimethisteroneME1112766607C076289.36341.2477
Dinitrochlorobenzene_1-ME1112776C143972.36202.9865
Dinitrochlorobenzene_2-ME1112786C143971.85202.9853
Diosgenin_1DiosgeninME11127999474C0889811.49415.3226
Diosgenin_2DiosgeninME11128099474C0889810.13415.3225
D-Lysopine_1-ME111281193187C040201.34219.1344
D-Lysopine_2-ME111282193187C040205.56219.1344
Dobutamine-ME11128336811C0696713.65302.1764
D-OctopineD-OctopineME111284108172C041372.14247.1394
DodecanamideDodecanamideME11128514256C1383111.21200.2011
Dodemorph-ME11128661899C1878614.55282.2787
DopamineDopamineME111287681C037584.70154.0866
D-Ribitol 5-phosphateD-Ribitol 5-phosphateME111288151104C010681.18233.0423
D-RiboseRiboseME1112895779C001211.57151.0618
(E)-4-(Trimethylammonio)but-2-enoate(E)-4-(Trimethylammonio)but-2-enoateME1109795462194C041141.17144.1023
Epothilone C-ME1112909891226C156949.64478.2614
epsilon-CaprolactamEpsilon-caprolactamME1112917768C065935.96114.0917
Ethanolamine phosphatePhosphoethanolamineME1112921015C003461.03142.0251
Ethephon-ME11129327982C183990.25144.9824
Etidronic acidEtidronic acidME1112943305C077361.87206.9798
EtodolacEtodolacME1112953308C0699112.41288.1604
Fagomine_1FagomineME11129672259C101441.33148.0969
Fagomine_2FagomineME11129772259C101441.99148.0968
FelbamateFelbamateME1112983331C075015.39239.1029
FenoprofenFenoprofenME1112993342C069978.02243.1011
FerimzoneFerimzoneME1113009013425C1857910.05255.1590
Ferricyanide_1-ME111301439210C003242.29212.9614
Ferricyanide_2-ME111302439210C003241.53212.9590
Fexaramine-ME1113035326713C156499.24497.2775
FexofenadineFexofenadineME1113043348C0699911.74502.2950
Fludrocortisone acetateFludrocortisone acetateME111305225609C081868.11423.2168
Furfural diethyl acetal_1-ME11130683553C142806.32171.0996
Furfural diethyl acetal_2-ME11130783553C1428012.26171.0997
Furfural diethyl acetal_3-ME11130883553C142807.88171.1017
Fusicoccin H-ME1113095281364C0909311.16483.2967
gamma-Coniceinegamma-ConiceineME111310442632C101385.43126.1282
gamma-Glutamyl-gamma-aminobutyraldehydegamma-Glutamyl-gamma-aminobutyraldehydeME11131123724544C157002.91217.1184
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME11131225200557C037381.38219.0971
gamma-L-Glutamyl-L-cysteinyl-beta-alanineHomoglutathioneME1113137098648C045443.03322.1065
GlutamineGlutamineME1113145961C000640.81147.0765
Glutarate_1Glutaric acidME111315743C004890.90133.0498
Glutarate_2Glutaric acidME111316743C004892.88133.0497
Glycocholate_1Glycocholic acidME11131710140C019219.22466.3173
Glycocholate_2Glycocholic acidME11131810140C019218.77466.3167
Glycyl-leucine_1Gly-LeuME11131992843C021551.36189.1233
Glycyl-leucine_2Gly-LeuME11132092843C021555.69189.1233
Glycyl-leucine_3Gly-LeuME11132192843C021555.33189.1235
Glycyl-leucine_4Gly-LeuME11132292843C021551.48189.1234
GV 150013X-ME1113235311147C150969.87535.2710
GymnodimineGymnodimineME11132411649137C2002512.09508.3403
Heteropyrithiamine1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]pyridiniumME111325439786C026917.71202.1228
HexadecasphinganineC16 SphinganineME111326656816C1391510.60274.2741
HexylamineHexylamineME1113278102C083065.22102.1283
Himbacine-ME1113286436265C1059814.39346.2742
HippurateHippuric acidME111329464C015866.67180.0656
HistamineHistamineME111330774C003880.77112.0875
Hoechst 33342-ME1113311464C111897.53453.2414
Homostachydrine(S)-HomostachydrineME111332441447C082831.91158.1178
Imazaquin-ME11133354739C0507611.88312.1344
Indole_1IndoleME111334798C004635.40118.0656
Indole_2IndoleME111335798C004636.27118.0659
Indole_3IndoleME111336798C0046314.39118.0655
Indole-3-acetaldehyde_1IndoleacetaldehydeME111338800C006375.60160.0760
Indole-3-acetaldehyde_2IndoleacetaldehydeME111339800C006376.27160.0761
Indole-3-acetate_1Indoleacetic acidME111340802C009548.47176.0709
Indole-3-acetate_2Indoleacetic acidME111341802C009545.58176.0709
Indole_4IndoleME111337798C004636.67118.0656
Indoleamine-ME111342230280C018191.01133.0741
IndolelactateIndolelactic acidME11134392904C020437.88206.0813
IndospicineIndospicineME111344108010C082885.20174.1238
Inulicin-ME111345442263C0948310.88309.1690
Ipazine-ME11134615950C191039.48244.1311
Isoquinoline_1IsoquinolineME1113478405C063237.87130.0657
Isoquinoline_2IsoquinolineME1113488405C063239.16130.0656
Isoquinoline_3IsoquinolineME1113498405C063236.27130.0649
Isoquinoline_4IsoquinolineME1113508405C063235.76130.0655
IsovalerylcarnitineCAR 4:0;3MeME1113516426851C208266.75246.1698
Karwinaphthol BKarwinaphthol BME111352442522C0994212.61289.1419
KetoprofenKetoprofenME1113533825C0171611.02255.1031
L-2,4-Diaminobutanoate2,4-Diaminobutyric acidME111354134490C032830.91119.0834
L-2-Aminoadipate_1alpha-Aminoadipic acidME11135592136C009561.03162.0761
L-2-Aminoadipate_2alpha-Aminoadipic acidME11135692136C009561.91162.0760
L-Adrenaline_1EpinephrineME1113575816C007885.93184.0973
L-Adrenaline_2EpinephrineME1113585816C007886.72184.0971
L-ArginineArginineME1113596322C000626.95175.1170
L-Asparagine_1AsparagineME1113606267C001521.34133.0611
L-Asparagine_2AsparagineME1113616267C001520.81133.0610
L-Aspartate 4-semialdehydeAspartate-semialdehydeME111362439235C004411.27118.0512
Latia luciferinLatia luciferinME1113635280505C0229312.52237.1848
L-CarnitineCarnitineME111364288C003181.07162.1126
L-Citrulline_1CitrullineME1113659750C003271.30176.1030
L-Citrulline_2CitrullineME1113669750C003270.89176.1030
L-Cysteate_1Cysteic acidME1113677140381C005061.64170.0125
L-Cysteate_2Cysteic acidME1113687140381C005061.38170.0125
LemobilineLemobilineME111369442917C1070510.90244.1328
Leukotriene A4_1LTA4ME1113705280383C0090910.05319.2261
Leukotriene A4_2LTA4ME1113715280383C0090911.75319.2252
LevetiracetamLevetiracetamME1113725284583C078415.83171.1133
L-Glutamate_1Glutamic acidME11137333032C000256.95148.0621
L-Glutamate_2Glutamic acidME11137433032C000250.87148.0605
L-Glutamate_3Glutamic acidME11137533032C000251.20148.0606
L-HistidineHistidineME1113766274C001350.81156.0770
L-Homocysteic acidHomocysteic acidME111377177491C165112.30184.0285
Lichenin_1LicheninME111378439241C004780.85163.0600
Lichenin_2LicheninME111379439241C004783.12163.0613
L-Iduronate 2-sulfate_1L-Iduronate 2-sulfateME111380439915C031262.38275.0066
L-Iduronate 2-sulfate_2L-Iduronate 2-sulfateME111381439915C031261.36275.0084
Linoleate_1Linoleic acidME1113825280450C0159514.71281.2489
Linoleate_2Linoleic acidME1113835280450C0159514.61281.2473
Linoleate_3Linoleic acidME1113845280450C0159512.29281.2479
Linoleate_4Linoleic acidME1113855280450C0159511.59281.2475
L-KynurenineKynurenineME111386161166C003285.48209.0921
L-Leucine_1LeucineME1113876106C001232.72132.1022
L-Leucine_2LeucineME1113886106C001232.41132.1022
L-LysineLysineME1113895962C000470.70147.1129
L-MethionineMethionineME1113906137C000731.57150.0585
L-Methionine S-oxide_1Methionine sulfoxideME111391158980C029898.45166.0524
L-Methionine S-oxide_2Methionine sulfoxideME111392158980C029890.89166.0533
L-Methionine S-oxide_3Methionine sulfoxideME111393158980C029891.57166.0536
L-Octanoylcarnitine_1CAR 8:0ME11139411953814C028389.01288.2168
L-Octanoylcarnitine_2CAR 8:0ME11139511953814C028387.61288.2187
L-Olivosyl-oleandolide_1L-Olivosyl-oleandolideME111396443565C119918.97517.3006
L-Olivosyl-oleandolide_2L-Olivosyl-oleandolideME111397443565C119919.86517.3002
L-Olivosyl-oleandolide_3L-Olivosyl-oleandolideME111398443565C1199110.27517.3010
L-OrnithineOrnithineME1113996262C000770.70133.0974
LovastatinLovastatinME11140053232C070749.25405.2647
L-PalmitoylcarnitineCAR 16:0ME11140111953816C0299013.86400.3417
L-PhenylalaninePhenylalanineME1114026140C000795.40166.0866
L-Pipecolate_1Pipecolic acidME111403439227C004081.30130.0866
L-Pipecolate_2Pipecolic acidME111404439227C004083.05130.0866
L-RhamnoseRhamnoseME11140525310C005070.95165.0758
L-Serine_1SerineME1114065951C000650.81106.0503
L-Serine_2SerineME1114075951C000651.18106.0504
L-Threonine_1ThreonineME1114086288C001881.05120.0660
L-Threonine_2ThreonineME1114096288C001880.82120.0660
L-TryptophanTryptophanME1114106305C000786.26205.0980
L-Valine_1ValineME1114116287C001831.26118.0868
L-Valine_2ValineME1114126287C001830.90118.0867
LycodineLycodineME1114135462443C098760.94243.1838
Lythramine_1LythramineME111414442864C106048.96480.2763
Lythramine_2LythramineME111415442864C106049.89480.2766
MaculosinCyclo(Pro-Tyr)ME111416119404C106056.33261.1237
MagnoshininMagnoshininME111417135783C1065811.38415.2128
Mandelonitrile2-Hydroxy-2-phenylacetonitrileME11141810758C005617.42134.0603
MannitolMannitolME1114196251C003923.37183.0849
Mansonone C-ME11142021742C1037111.79229.1220
Mebenil-ME11142123466C189131.32212.1052
MelamineMelamineME1114227955C087373.27127.0732
Mercury(2+)-ME11142326623C007030.83202.9778
MetalaxylMetalaxylME11142442586C109477.19280.1536
MethohexitalMethohexitalME1114259034C078446.70263.1389
MethomylMethomylME1114265353758C111966.27163.0522
Methyl 2-diazoacetamidohexonateMethyl 2-diazoacetamidohexonateME111427439447C012236.40215.1257
Methyl acetyl ricinoleate-ME1114285282107C1228013.78355.2838
Methyleugenol_1MethyleugenolME1114307127C1045411.20179.1072
Methyleugenol_2MethyleugenolME1114317127C104549.91179.1067
Methylimidazoleacetic acid_1Methylimidazoleacetic acidME11143275810C058281.62141.0660
Methylimidazoleacetic acid_2Methylimidazoleacetic acidME11143375810C058281.48141.0661
Methyl methanesulfonateMethyl methanesulfonateME1114294156C191810.68111.0106
Metipranolol_1MetipranololME11143431477C079159.06310.2006
Metipranolol_2MetipranololME11143531477C079158.69310.2008
MyriocinMyriocinME1114366438394C199149.42402.2862
N1-Methyl-2-pyridone-5-carboxamide_1N1-Methyl-2-pyridone-5-carboxamideME11144269698C058425.13153.0659
N1-Methyl-2-pyridone-5-carboxamide_2N1-Methyl-2-pyridone-5-carboxamideME11144369698C058422.53153.0639
N-(3,4-Dichlorophenyl)-malonamate-ME111437176947C042051.97247.9858
N5-Phenyl-L-glutamine_1-ME11144418603770C208435.26223.1061
N5-Phenyl-L-glutamine_2-ME11144518603770C208436.14223.1080
N6-Acetyl-N6-hydroxy-L-lysineN(6)-Acetyl-N(6)-hydroxy-lysineME111448128888C039556.27205.1175
N6-(delta2-Isopentenyl)-adenine_1N6-IsopentenyladenineME11144692180C040834.77204.1234
N6-(delta2-Isopentenyl)-adenine_2N6-IsopentenyladenineME11144792180C040834.11204.1235
N6-Hydroxy-L-lysineN(6)-Hydroxy-lysineME111449439370C010281.07163.1097
N(6)-[(Indol-3-yl)acetyl]-L-lysineN(6)-[(Indol-3-yl)acetyl]-lysineME111438161240C042117.10304.1668
N6-Methyl-L-lysineN(6)-MethyllysineME111450164795C027280.81161.1285
N-Acetyl-D-fucosamineN-Acetyl-D-fucosamineME11145111954186C154806.26206.1006
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME111452439917C031377.83247.1083
N-Acetyl-L-glutamate 5-semialdehydeN-Acetyl-glutamate 5-semialdehydeME111453192878C012501.24174.0759
N-Acetyl-L-histidineN-AcetylhistidineME11145475619C029971.21198.0878
N-Acetyl-L-leucine_1N-AcetylleucineME11145575619C027106.91174.1130
N-Acetyl-L-leucine_2N-AcetylleucineME11145675619C027107.16174.1130
N-Acetyl-L-leucine_3N-AcetylleucineME11145775619C027105.16174.1128
N-Acetyl-L-leucine_4N-AcetylleucineME11145875619C027102.89174.1129
N-Acetyl-L-leucine_5N-AcetylleucineME11145975619C027103.47174.1127
N-Acetyl-L-leucine_6N-AcetylleucineME11146075619C027101.92174.1128
N-Acetyl-L-phenylalanine_1N-AcetylphenylalanineME11146174839C035197.62208.0971
N-Acetyl-L-phenylalanine_2N-AcetylphenylalanineME11146274839C035197.46208.0974
N-AcetylmethionineN-AcetylmethionineME111463448580C027126.07192.0689
N-Acetylornithine_1N-AcetylornithineME111464439232C004371.09175.1077
N-Acetylornithine_2N-AcetylornithineME111465439232C004372.87175.1077
N-Amidino-L-glutamate_1alpha-Guanidinoglutaric acidME111466135313C031401.97190.0820
N-Amidino-L-glutamate_2alpha-Guanidinoglutaric acidME111467135313C031406.26190.0834
N-CarbamoylputrescineN-CarbamoylputrescineME111468502C004362.71132.1126
N-CyclohexylformamideN-CyclohexylformamideME11146913017C115195.38128.1075
N-Cyclopropylammeline-ME1114706321196C141487.43168.0866
N-Dimethyl-2-aminoethylphosphonate_12-Dimethylaminoethylphosphonic acidME11147197588C056801.76154.0615
N-Dimethyl-2-aminoethylphosphonate_22-Dimethylaminoethylphosphonic acidME11147297588C056805.55154.0614
N-EthylglycocyamineN-EthylglycocyamineME111473439826C028526.26208.1161
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine-ME111474597195C198721.79167.0932
N-Hydroxy-L-valineN-Hydroxy-valineME11147522859864C203131.01134.0812
Nicotianamine(R,S,S)-NicotianamineME1114769882882C0532411.85304.1496
NicotinamideNiacinamideME111477936C001531.78123.0557
NicotinateNicotinic acidME111478938C002531.54124.0401
Nitrilacarb-ME1114799570637C189540.87198.1235
N-Methylhistamine1-MethylhistamineME111480-C051270.81126.1028
N-MethylpelletierineMethylisopelletierineME11148186786C061845.31156.1385
N-Monomethyl-2-aminoethylphosphonate-ME111482281241C056792.08140.0472
N,N'-Diethylthiourea-ME1114402735009C194001.01133.0800
N,N'-Diphenyl-p-phenylenediamine-ME1114416319C1450113.02261.1382
Nona-2,6-dienal_1-ME111483643731C084999.37139.1118
Nona-2,6-dienal_2-ME111484643731C084998.86139.1118
Nona-2,6-dienal_3-ME111485643731C0849914.61139.1119
NordazepamNordazepamME1114862997C074864.37271.0652
N(pi)-Methyl-L-histidine3-MethylhistidineME11143964969C011520.81170.0925
Oblongolide_1OblongolideME111487176630C0951914.41221.1536
Oblongolide_2OblongolideME111488176630C0951913.08221.1533
Oblongolide_3OblongolideME111489176630C0951910.07221.1535
O-ButanoylcarnitineCAR 4:0ME111490213144C028626.11232.1550
Octanoic acidCaprylic acidME111491379C064237.22145.1226
OctylamineOctylamineME1114928143C017406.50130.1591
O-Decanoyl-L-carnitineCAR 10:0ME11149311953821C0329910.20316.2491
O-MethylptelefoloniumO-MethylptelefoloniumME111494148759C1073212.41317.1605
O-PropanoylcarnitineCAR 3:0ME111495188824C030175.50218.1393
Otonecine_1OtonecineME1114965281740C103561.73186.1124
Otonecine_2OtonecineME1114975281740C103563.65186.1127
Otonecine_3OtonecineME1114985281740C103567.07186.1126
PaederosidePaederosideME111499442432C097957.82447.0941
PantetheinePantetheineME111500479C0083111.73279.1360
PantothenatePantothenic acidME111501988C008646.71220.1162
p-Benzoquinone_1QuinoneME1115024650C004721.23109.0291
p-Benzoquinone_2QuinoneME1115034650C004721.97109.0291
Peganine_1-ME11150472610C1073311.21189.1036
Peganine_2-ME11150572610C107335.59189.1025
Pentachloroethane-ME1115066419C194960.81200.8597
PhenacetinPhenacetinME1115074754C075915.10180.1023
Phendimetrazine_1PhendimetrazineME11150830487C079049.78192.1385
Phendimetrazine_2PhendimetrazineME11150930487C079046.01192.1382
PhenmetrazinePhenmetrazineME1115104762C074325.71178.1229
Phensuximide_1PhensuximideME1115116839C074379.16190.0867
Phensuximide_2PhensuximideME1115126839C074379.98190.0871
Phensuximide_3PhensuximideME1115136839C074375.40190.0865
Phenylethyl alcohol_12-PhenylethanolME1115146054C058539.20123.0810
Phenylethyl alcohol_22-PhenylethanolME1115156054C058535.27123.0810
PhosphodimethylethanolamineN,N-Dimethylethanolamine phosphateME111516151438C1348211.59170.0564
PhthalatePhthalic acidME1115171017C016061.97167.0339
Phytuberin_1PhytuberinME111518442387C0970911.35295.1906
Phytuberin_2PhytuberinME111519442387C0970910.92295.1900
PimelatePimelic acidME111520385C026565.60161.0797
PirbuterolPirbuterolME1115214845C078075.24241.1554
Portulacaxanthin IIIPortulacaxanthin IIIME1115225281214C085661.57269.0760
Precocene IIPrecocene IIME11152312565C0901812.71221.1168
Pregnenolone acetate_1-ME1115242723722C146588.93359.2590
Pregnenolone acetate_2-ME1115252723722C146589.36359.2585
PrinomidePrinomideME11152660352C1095811.36268.1095
Proclavaminic acidProclavaminic acidME111527194953C066581.62203.1024
ProlineProlineME111528145742C001480.96116.0711
Promegestone_1PromegestoneME11152936709C1420812.44327.2308
Promegestone_2PromegestoneME11153036709C1420813.84327.2326
PropofolPropofolME1115314943C0752312.98179.1431
Prostaglandin B1PGB1ME1115325280388C0095910.91337.2355
Prostaglandin H2_1PGH2ME111533445049C004279.20353.2307
Prostaglandin H2_2PGH2ME111534445049C004278.55353.2327
Pseudopelletierinepsi-PelletierineME11153511096C108656.38154.1230
Pulcherriminic acidPulcherriminic acidME1115363083664C205150.89257.1478
Pyrene-4,5-dione-ME111537160814C182512.29233.0592
Pyridoxal_1PyridoxalME1115381050C002508.93168.0656
Pyridoxal_2PyridoxalME1115391050C002500.86168.0655
Pyridoxal_3PyridoxalME1115401050C002503.61168.0636
Pyridoxal_4PyridoxalME1115411050C002502.02168.0655
Pyridoxamine_1PyridoxamineME1115421052C005345.40169.0952
Pyridoxamine_2PyridoxamineME1115431052C005345.19169.0973
Pyrimethanil-ME11154491650C1118012.13200.1192
Quinoxaline-2-carboxylic acid-ME11154596695C186245.10175.0482
(R)-2,3-Dihydroxypropane-1-sulfonate(2R)-3-sulfopropanediolME11098049852441C196751.42157.0173
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_1-ME1109815459971C045469.16191.0901
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_2-ME1109825459971C045466.26191.0899
Rehmaionoside C-ME11154611740990C174527.46389.2164
RetinalRetinalME111547638015C0037613.42285.2208
Retinoate_1Retinoic acidME111548444795C0077712.05301.2159
Retinoate_2Retinoic acidME111549444795C0077710.03301.2178
Retinoate_3Retinoic acidME111550444795C0077710.17301.2173
Retinoate_4Retinoic acidME111551444795C0077710.99301.2175
Retinoate_5Retinoic acidME111552444795C0077711.65301.2177
RhodanineRhodanineME1115531201546C072805.18133.9746
RiboflavinRiboflavinME111554493570C002556.62377.1451
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1(S)-1-Piperideine-6-carboxylic acidME11098324771808C004501.00128.0710
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2(S)-1-Piperideine-6-carboxylic acidME11098424771808C004502.23128.0711
(S)-2-Hydroxypropylphosphonate-ME11098525244355C064521.34141.0310
Saccharin sodium anhydrous-ME111555656582C122841.34205.9874
S-Allyl-L-cysteineS-AllylcysteineME1115569793905C167593.12162.0584
Sannamycin A_1-ME111557156086C177109.47390.2709
Sannamycin A_2-ME111558156086C1771010.01390.2713
(S)-ATPA_1(S)-ATPAME110986447407C137335.88229.1182
(S)-ATPA_2(S)-ATPAME110987447407C137331.66229.1183
Schizandrin C-ME111559443027C1089314.19385.1664
Sebacic acidSebacic acidME1115605192C082770.84203.1273
SerotoninSerotoninME1115615202C007805.60177.1026
(S)-MalateMalic acidME110988222656C001492.34135.0305
S-Methyl-L-methionine-ME111562145692C0317212.14165.0799
Sodium chlorate-ME111563516902C187650.76106.9511
SpermidineSpermidineME1115641102C003150.67146.1655
SpermineSpermineME1115651103C007500.70203.2233
SphinganineSphinganineME11156691486C0083612.38302.3043
Sphingosine_1SphingosineME1115675280335C0031912.06300.2899
Sphingosine 1-phosphateSphingosine 1-phosphateME1115695283560C0612411.14380.2562
Sphingosine_2SphingosineME1115685280335C0031913.73300.2899
SR95531-ME111570107896C1379611.95288.1347
StreptobiosamineStreptobiosamineME11157120056682C076558.07338.1447
Succinate_1Succinic acidME1115721110C000420.90119.0343
Succinate_2Succinic acidME1115731110C000422.38119.0345
Succinic anhydride_1Succinic anhydrideME1115747922C195240.90101.0238
Succinic anhydride_2Succinic anhydrideME1115757922C195242.38101.0239
SulcatoneSulcatoneME1115769862C072877.22127.1122
Taurine_1TaurineME1115771123C002450.82126.0222
Taurine_2TaurineME1115781123C002458.99126.0218
Taurocholate_1Taurocholic acidME1115796675C051228.94516.2975
Taurocholate_2Taurocholic acidME1115806675C051229.86516.2975
Taurodeoxycholate_1Taurodeoxycholic acidME1115812733768C0546311.51500.3050
Taurodeoxycholate_2Taurodeoxycholic acidME1115822733768C0546312.77500.3058
Taxa-4(20),11(12)-dien-5alpha-yl acetate_1-ME111583443486C1189614.53331.2629
Taxa-4(20),11(12)-dien-5alpha-yl acetate_2-ME111584443486C1189614.76331.2628
Taxa-4(20),11(12)-dien-5alpha-yl acetate_3-ME111585443486C1189613.05331.2627
TerbufosTerbufosME11158625670C186936.28289.0508
Terbutaline_1TerbutalineME1115875403C071299.23226.1444
Terbutaline_2TerbutalineME1115885403C071298.20226.1447
Terpendole K-ME11158910098083C2055211.76518.2905
TetrahydropteridineTetrahydropteridineME111590156C056500.96137.0809
Tetralin_1TetralinME1115918404C141142.72133.0997
Tetralin_2TetralinME1115928404C141142.42133.0998
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME111593440159C039011.48148.0431
THTA2-Tetrahydrothiopheneacetic acidME111594443065C110724.96147.0478
THTCTetrahydrothiophene-2-carboxylic acidME111595443066C110742.30133.0335
ThymidineThymidineME1115965789C002145.46243.0981
Thymine_1ThymineME1115971135C001783.40127.0505
Thymine_2ThymineME1115981135C001785.46127.0505
TimololTimololME11159933624C071418.11317.1633
TolmetinTolmetinME1116005509C071490.87258.1107
Tolmetin sodium-ME11160123665411C023280.90280.0931
Tolylacetonitrile-ME111602-C025966.26132.0815
Toxyl angelate_1Toxyl angelateME11160311953921C0898112.29301.1432
Toxyl angelate_2Toxyl angelateME11160411953921C089818.94301.1430
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[...-ME111605-C1949011.73291.1364
trans-Cinnamate_1trans-Cinnamic acidME111606444539C004238.45149.0599
trans-Cinnamate_2trans-Cinnamic acidME111607444539C0042312.10149.0598
TremetoneTremetoneME11160878673C0899211.24203.1066
Tris(butoxyethyl)phosphate-ME1116096540C1444612.25399.2489
Trp-P-1_1-ME1116105284474C1930612.52212.1199
Trp-P-1_2-ME1116115284474C193067.29212.1183
TussilagineTussilagineME111612185071C104118.38200.1278
Tyramine_1TyramineME1116135610C004835.59138.0917
Tyramine_2TyramineME1116145610C004835.91138.0918
TyrosineTyrosineME1116156057C000823.37182.0813
Ubenimex-ME11161672172C0073214.51309.1828
Uracil_1UracilME1116171174C001064.39113.0350
Uracil_2UracilME1116181174C001061.53113.0350
Uracil_3UracilME1116191174C001062.88113.0351
UrateUric acidME1116201175C003661.93169.0358
Uridine_1UridineME1116216029C002992.89245.0767
Uridine_2UridineME1116226029C002991.59245.0770
Urocanate_1Urocanic acidME1116231549103C007851.75139.0504
Urocanate_2Urocanic acidME1116241549103C007852.95139.0505
Urocanate_3Urocanic acidME1116251549103C007857.43139.0519
Urocanate_4Urocanic acidME1116261549103C007852.07139.0503
Virol B-ME11162710753985C1999411.45263.2002
Vulgaxanthin-I_1Vulgaxanthin-IME1116285281217C0856810.61340.1154
Vulgaxanthin-I_2Vulgaxanthin-IME1116295281217C0856810.22340.1148
WyeroneWyeroneME111630643733C084658.60259.0969
XanomelineXanomelineME11163160809C1176713.65282.1629
XylobioseXylobioseME111632-C0163011.02283.1009
ZearalenoneZearalenoneME1116335281576C099818.87319.1551
Zeatintrans-ZeatinME111634449093C003715.50220.1179
ZingeroneZingeroneME11163531211C1749711.95195.1021
Zinnimidine_1ZinnimidineME111636442878C1062613.04262.1431
Zinnimidine_2ZinnimidineME111637442878C1062610.74262.1436


Analysis: NEGATIVE ION MODE/Peak Area

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Desacetyltaxuyunnanin C-ME1116715460449C155389.87463.2709
10E,12E-tetradecadiene-4,6-diynoic acid-ME1116725312705-11.25217.1220
10-fluoro-capric acid_1-ME1116739542-11.09191.1434
10-fluoro-capric acid_2-ME1116749542-15.48191.1439
10-fluoro-capric acid_3-ME1116759542-15.16191.1425
10-fluoro-capric acid_4-ME1116769542-8.34191.1437
10-oxo-nonadecanoic acid-ME1116775312916-14.45313.2735
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluo...-ME111678228786C146646.53437.2353
11-Chloro-8E,10E-undecadien-1-ol11-Chloro-8e,10e-undecadien-1-olME11167944256516-5.98203.1177
11H-Benz[bc]aceanthrylene-ME111680164558C193350.84241.1026
1,2,3-Trihydroxybenzene1,2,3-TrihydroxybenzeneME1116681057C011080.83127.0394
1,2,6-Hexanetriol-ME1116697823C203345.71135.1021
14'-apo-beta-Carotenal14'-apo-beta-CarotenalME1116815280992C0673414.53311.2367
16-bromo-9E-hexadecenoic acid-ME1116825312946-8.48333.1429
1,8-Dinitropyrene-ME11167039185C144232.25293.0540
1'-Acetoxyeugenol acetate_11'-Acetoxyeugenol acetateME1116834484222C1042710.54265.1057
1'-Acetoxyeugenol acetate_21'-Acetoxyeugenol acetateME1116844484222C104277.07265.1053
1-Aminocyclopropane-1-carboxylate1-Aminocyclopropanecarboxylic acidME111685535C012341.57102.0556
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol-ME11168625200474C0129812.50221.1250
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate-ME1116875281976C118110.82263.0088
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine-ME1116883983C1390312.82482.3592
1-Phenylethylamine-ME1116897408C024555.60122.0969
1-Pyrroline-2-carboxylate1-Pyrroline-2-carboxylic acidME111690440046C035641.96114.0555
1-Tridecene-3,5,7,9,11-pentayne1-Tridecene-3,5,7,9,11-pentayneME111691441552C084646.27163.0523
2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran...-ME111694255266C150568.88327.1410
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_12,2-Dimethyl-8-prenylchromene 6-carboxylic acidME111695441962C090039.21273.1493
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_22,2-Dimethyl-8-prenylchromene 6-carboxylic acidME111696441962C090038.38273.1492
2,3,5-Trihydroxytoluene2,3,5-TrihydroxytolueneME11169713026C033382.06141.0546
2,3,6-Trihydroxypyridine2,3,6-TrihydroxypyridineME111698440020C034581.20128.0347
2,3-DimethylmaleateDimethyl maleateME1116995459894C009220.83145.0497
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile-ME1117003003768C150843.60283.1225
2-(3'-Methylthio)propylmalic acid2-(3-Methylthiopropyl)malic acidME11169224883455C172141.67223.0633
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol-ME11170162C065981.32198.9461
2,4,6-Trichloro-4'-biphenylol-ME111702105036C141890.96272.9636
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11170356927717C199725.25247.1287
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11170456927717C199725.67247.1284
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11170556927717C199722.08247.1287
2,4-DPDichlorpropME1117068427C110201.33234.9908
2,5-Dichloro-4-oxohex-2-enedioate2,5-Dichloro-4-oxohex-2-enedioateME11170711966252C128350.75226.9515
2,5-Dioxopentanoate-ME11170821872870C004331.67131.0343
2-(6'-Methylthio)hexylmalic acid-ME11169344237240C172261.46265.1113
2-Aceto-2-hydroxybutanoate2-AcetolactateME11170921C006590.90147.0656
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME111710443587C120275.57216.1233
2-Amino-9H-pyrido[2,3-b]indole-ME11171162805C191863.37184.0864
2-Aminoadenosine2-AminoadenosineME11171272200C009397.17283.1157
2-Aminomuconate2-Aminomuconic acidME11171320849110C022206.99158.0460
2-Chloro-cis,cis-muconate-ME1117149543209C035721.34176.9960
2E,4Z-Heptadien-1-ol-ME11171511355460-6.24113.0967
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME111716-C033438.93279.1582
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME111717-C0334312.12279.1597
2-Ethylhexyl phthalate_3Monoethylhexyl phthalic acidME111718-C0334313.22279.1598
2-Furoate2-Furoic acidME1117196919C015460.92113.0238
2-Hydroxycyclohexan-1-one2-Hydroxycyclohexan-1-oneME11172010785C011476.66115.0759
2-Hydroxyethylphosphonate2-Hydroxyethylphosphonic acidME11172189954C064511.30127.0158
2-Hydroxymethylclavam-ME1117223050259C173570.83144.0656
2-Naphthylamine_12-AminonaphthaleneME1117237057C022276.26144.0816
2-Naphthylamine_22-AminonaphthaleneME1117247057C022276.72144.0812
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galacto...-ME11172556936283-11.88571.2985
2-Oxoglutaramate2-Keto-glutaramic acidME11172648C009401.20146.0449
2-Oxosuberate-ME111727146903C165896.27189.0742
2R-aminoheptanoic acid_12R-Aminoheptanoic acidME1117285312964-5.66146.1179
2R-aminoheptanoic acid_22R-Aminoheptanoic acidME1117295312964-1.86146.1176
2R-aminoheptanoic acid_32R-Aminoheptanoic acidME1117305312964-1.50146.1178
2-Thiophenesulfonamide-ME11173172881C147640.30163.9838
3-(2-Hydroxyphenyl)propanoate3-(2-Hydroxyphenyl)propanoic acidME1117326930705C0119811.95167.0706
3,3'-Dimethylbisphenol A-ME1117336620C1433911.09257.1540
3,4-Dihydroxyphenylethyleneglycol_13,4-DihydroxyphenylglycolME11173491528C055765.51171.0647
3,4-Dihydroxyphenylethyleneglycol_23,4-DihydroxyphenylglycolME11173591528C055763.04171.0634
3,4-Methylenedioxymethamphetamine_13,4-MethylenedioxymethamphetamineME1117361615C075777.14194.1159
3,4-Methylenedioxymethamphetamine_23,4-MethylenedioxymethamphetamineME1117371615C075775.39194.1177
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_1-ME11173814656044-12.90177.1639
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_2-ME11173914656044-14.36177.1641
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_3-ME11174014656044-7.45177.1641
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_4-ME11174114656044-11.48177.1643
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1-ME111742439472C012929.49407.2798
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2-ME111743439472C0129210.03407.2800
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3-ME111744439472C012929.13407.2794
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_4-ME111745439472C012929.80407.2799
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_5-ME111746439472C012928.86407.2799
3-amino-octanoic acid_13-Aminooctanoic acidME111747295606-3.08160.1335
3-amino-octanoic acid_23-Aminooctanoic acidME111748295606-6.67160.1337
(3-Arylcarbonyl)-alanine_1-ME111643412786C034506.99194.0812
(3-Arylcarbonyl)-alanine_2-ME111644412786C0345010.06194.0815
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furano...-ME11174953665C192050.78216.9230
3-Chloro-D-alanine_13-Chloro-D-alanineME111750439771C026340.68124.0148
3-Chloro-D-alanine_23-Chloro-D-alanineME111751439771C026345.01124.0153
3-Chloro-D-alanine_33-Chloro-D-alanineME111752439771C026341.37124.0153
3-Dehydroecdysone_13-DehydroecdysoneME1117535460083C0251310.08463.3041
3-Dehydroecdysone_23-DehydroecdysoneME1117545460083C0251310.91463.3040
3-Dehydroshikimate3-DehydroshikimateME111755439774C026371.96173.0438
3-Deoxyvitamin D33-Deoxyvitamin D3ME11175624779628-16.95369.3512
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1-ME111757251872C150579.84373.2743
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2-ME111758251872C150579.36373.2743
3-Hydroxyanthranilate3-Hydroxyanthranilic acidME11175986C006325.13154.0502
3-Hydroxy-L-glutamate3-Hydroxyglutamic acidME111760439897C030663.11164.0541
3-Ketosphingosine3-KetosphingosineME1117619839212C0612111.28298.2735
3-Methyl-2-oxobutanoic acidKetoisovaleric acidME11176249C001410.88117.0552
3-Methyleneoxindole_13-MethyleneoxindoleME111763150946C027966.29146.0601
3-Methyleneoxindole_23-MethyleneoxindoleME111764150946C027968.36146.0600
3-Methyleneoxindole_33-MethyleneoxindoleME111765150946C027967.43146.0598
3-Methylguanine_13-MethylguanineME11176676292C022305.40166.0718
3-Methylguanine_23-MethylguanineME11176776292C022302.69166.0730
3-O-alpha-Mycarosylerythronolide B3-O-alpha-Mycarosylerythronolide BME111768441108C0663011.88547.3469
3-Oxochola-1,4-dien-24-oic Acid_1-ME1117695283991-9.50371.2576
3-Oxochola-1,4-dien-24-oic Acid_2-ME1117705283991-9.10371.2579
3-Oxochola-1,4-dien-24-oic Acid_3-ME1117715283991-10.67371.2581
3-Sulfocatechol3-SulfocatecholME1117729543247C063361.88191.0000
3-Sulfomuconate-ME1117739543213C066752.32222.9906
3-Sulfopyruvate_13-Sulfopyruvic acidME111774440717C055281.37168.9815
3-Sulfopyruvate_23-Sulfopyruvic acidME111775440717C055281.94168.9787
3-tert-Butyl-5-methylcatechol_13-tert-Butyl-5-methylcatecholME11177666095C0392910.06181.1224
3-tert-Butyl-5-methylcatechol_23-tert-Butyl-5-methylcatecholME11177766095C0392914.37181.1224
4,10-undecadiynal-ME1117795283360-9.79163.1119
4,6'-Epoxyorotiniflavan-4-ol-ME11178044257141-11.36437.1948
4,7-dioxo-octanoic acid4,7-Dioxo-octanoic acidME111781244084-8.20173.0827
4-Acetamidobutanoate_14-Acetamidobutanoic acidME1117826991994C029464.55146.0813
4-Acetamidobutanoate_24-Acetamidobutanoic acidME1117836991994C029461.29146.0814
4-Amino-2-hydroxylamino-6-nitrotoluene_1-ME1117849543061C1640312.27184.0733
4-Amino-2-hydroxylamino-6-nitrotoluene_2-ME1117859543061C1640311.86184.0734
4-Aminobiphenyl4-AminobiphenylME1117867102C1099812.26170.0968
4-Aminobutanoategamma-Aminobutyric acidME111787119C003340.88104.0712
4-Cumylphenol4-CumylphenolME11178811742C1425812.70213.1276
4-Dodecylphenol_14-DodecylphenolME11178966030C1424514.61263.2368
4-Dodecylphenol_24-DodecylphenolME11179066030C1424513.79263.2365
4-Fluorocyclohexadiene-cis,cis-1,2-diol_1-ME11179111829464C164835.39131.0495
4-Fluorocyclohexadiene-cis,cis-1,2-diol_2-ME11179211829464C164838.04131.0496
4-Guanidinobutanal_14-GuanidinobutanalME111793559C026471.73130.0978
4-Guanidinobutanal_24-GuanidinobutanalME111794559C026474.95130.0977
4-Guanidinobutanoate_14-Guanidinobutanoic acidME111795500C010356.72146.0934
4-Guanidinobutanoate_24-Guanidinobutanoic acidME111796500C010351.72146.0925
4-Hydroxy-3-nitrosobenzamide4-Hydroxy-3-nitrosobenzamideME111797443631C121142.29167.0467
4-Hydroxy-4-methylglutamate(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acidME11179823377630C060341.00178.0711
4-Hydroxybutanoic acid_14-Hydroxybutyric acidME11179910413C009892.51105.0551
4-Hydroxybutanoic acid_24-Hydroxybutyric acidME11180010413C009892.28105.0552
4-Hydroxybutanoic acid_34-Hydroxybutyric acidME11180110413C009891.90105.0550
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME111802127C006427.65153.0552
4-Ketocyclophosphamide4-KetocyclophosphamideME11180333676C076446.68275.0133
4'-Methoxychalcone-ME111804641818-0.81239.1066
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanolME111778104856C195746.26210.1255
4-Nitrophenol4-NitrophenolME111805980C008703.09140.0346
4-Oxoproline_14-Oxo-prolineME111806107541C018771.96130.0501
4-Oxoproline_24-Oxo-prolineME111807107541C018770.81130.0500
4-Phenethylphenol-ME11180880630C143406.54199.1102
4-Prenylresveratrol4-PrenylresveratrolME1118095281725C1028512.41297.1485
4-Pyridoxate4-Pyridoxic acidME1118106723C008475.15184.0602
4-Vinylcyclohexene-ME1118117499C193107.22109.1019
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_1DHAME111645445580C0642914.19329.2475
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_2DHAME111646445580C0642912.77329.2474
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1116479831416C1618511.09357.2793
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1116489831416C1618510.21357.2782
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1116499831416C161859.16357.2771
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1116509831416C1618514.88357.2778
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME1118121136C042941.46144.0484
5,6-Dihydrothymine_1DihydrothymineME11181393556C009060.99129.0659
5,6-Dihydrothymine_2DihydrothymineME11181493556C009062.52129.0662
5,6-DihydrouracilDihydrouracilME111815649C004291.34115.0507
5,7,9,11,13-tetradecapentaenoic acid_1-ME1118165312410-11.58219.1380
5,7,9,11,13-tetradecapentaenoic acid_2-ME1118175312410-12.45219.1378
5,7,9,11,13-tetradecapentaenoic acid_3-ME1118185312410-14.08219.1383
5-Acetamidopentanoate_15-Acetamidovaleric acidME111819439903C030872.31160.0970
5-Acetamidopentanoate_25-Acetamidovaleric acidME111820439903C030875.92160.0970
5-Acetamidopentanoate_35-Acetamidovaleric acidME111821439903C030871.30160.0971
5alpha-Androstan-17beta-ol propionate-ME111822238386C1537315.32333.2789
5-Aminolevulinate_15-Amino-levulinic acidME111823137C004300.85132.0659
5-Aminolevulinate_25-Amino-levulinic acidME111824137C004302.06132.0657
5-Aminolevulinate_35-Amino-levulinic acidME111825137C004302.72132.0638
5-exo-Hydroxy-1,2-campholide5-exo-Hydroxy-1,2-campholideME111826440138C038437.53185.1154
5-Guanidino-2-oxopentanoate2-OxoarginineME111827558C037711.22174.0876
5-Hydroxyindoleacetate_15-Hydroxyindoleacetic acidME1118281826C056356.81192.0657
5-Hydroxyindoleacetate_25-Hydroxyindoleacetic acidME1118291826C056357.09192.0658
5-Hydroxy-L-tryptophan_15-Hydroxy-tryptophanME111830439280C006433.87221.0920
5-Hydroxy-L-tryptophan_25-Hydroxy-tryptophanME111831439280C006432.40221.0921
5-Hydroxy-L-tryptophan_35-Hydroxy-tryptophanME111832439280C006435.57221.0918
5-Hydroxypentanoate_15-Hydroxyvaleric acidME11183325945C028046.26119.0722
5-Hydroxypentanoate_25-Hydroxyvaleric acidME11183425945C028040.96119.0705
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME11183568759C058448.75255.0654
5-Methylthiopentanaldoxime5-MethylthiopentanaldoximeME11183625010757C172450.81148.0808
5-Nitro-ortho-anisidine2-Methoxy-5-nitroanilineME1118377447C194690.81169.0589
5-N-Methyloxaluric acid-ME111838443075C111171.18147.0409
5-O-Methyl-myo-inositol1D-5-O-Methyl-myo-inositolME111839439990C033656.99195.0852
5S-HETE di-endoperoxide5S-HETE di-endoperoxideME11184052921873-13.57403.2334
5-Sulfosalicylate_15-Sulfosalicylic acidME1118417322C161994.31218.9951
5-Sulfosalicylate_25-Sulfosalicylic acidME1118427322C161993.95218.9948
5-Sulfosalicylate_35-Sulfosalicylic acidME1118437322C161992.28218.9957
5-Ureido-4-imidazole carboxylate_1-ME111844155C055156.67171.0497
5-Ureido-4-imidazole carboxylate_2-ME111845155C055150.97171.0515
6,8-Dimethyl-6,7,8,9-tetradehydroergoline-ME11184657339211C2045713.80238.1460
6,8-Dimethyl-6,7-didehydroergoline_1-ME11184757339187C2040916.17240.1621
6,8-Dimethyl-6,7-didehydroergoline_2-ME11184857339187C2040915.76240.1623
(6Z,9Z,12Z)-Octadecatrienoic acid_1gamma-Linolenic acidME1116515280933C0642612.12279.2320
(6Z,9Z,12Z)-Octadecatrienoic acid_2gamma-Linolenic acidME1116525280933C0642612.01279.2321
(6Z,9Z,12Z)-Octadecatrienoic acid_3gamma-Linolenic acidME1116535280933C0642613.95279.2319
7,8-Diaminononanoate7,8-Diaminononanoic acidME111849652C010370.82189.1602
7-Chloroemodin7-ChloroemodinME111850442729C103116.27305.0221
7-oxo-11E,13-Tetradecadienoic acid_1-ME11185144256504-12.31239.1644
7-oxo-11E,13-Tetradecadienoic acid_2-ME11185244256504-10.06239.1644
8-DeoxylactucinDeoxylactucinME111853442196C093929.71261.1102
(8Z,11Z,14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME1116545280581C0324214.93307.2627
9,12,13-TriHOME_19,12,13-TriHOMEME1118549858729C1483310.34331.2484
9,12,13-TriHOME_29,12,13-TriHOMEME1118559858729C148339.77331.2483
9,12,15-Octadecatrien-1-ol-ME1118565367327-16.48265.2528
9,12-Hexadecadienylcarnitine-ME111857--13.12424.3416
9-amino-nonanoic acid9-Aminononanoic acidME111858136877-5.27174.1487
(9Z)-Hexadecenoic acid_1Palmitoleic acidME111655445638C0836211.73255.2322
(9Z)-Hexadecenoic acid_2Palmitoleic acidME111656445638C0836214.37255.2323
(9Z)-Hexadecenoic acid_3Palmitoleic acidME111657445638C0836212.77255.2323
(9Z)-Hexadecenoic acid_4Palmitoleic acidME111658445638C0836212.36255.2322
(9Z)-Octadecenoic acidOleic acidME111659445639C0071215.75283.2640
AbacavirAbacavirME111859441300C076246.42287.1607
Abietate_1Abietic acidME11186010569C0608713.85303.2315
Abietate_2Abietic acidME11186110569C0608712.50303.2319
AcutumidineAcutumidineME111862442840C105650.81384.1204
Agroclavine_1AgroclavineME11186373484C0902314.57239.1538
Agroclavine_2AgroclavineME11186473484C0902314.76239.1535
Alantolactone_1AlantolactoneME11186572724C0928912.53233.1536
Alantolactone_2AlantolactoneME11186672724C0928914.19233.1548
Albafuran A-ME1118675281297C087328.56379.1919
AllantoateAllantoic acidME111868203C004990.75177.0612
AllantoinAllantoinME111869204C015510.91159.0512
Allidochlor_1-ME1118707157C1904311.72174.0678
Allidochlor_2-ME1118717157C1904312.77174.0679
alpha-Ergocryptine-ME111872134551C0754511.87576.3192
alpha-Erythroidinealpha-ErythroidineME111873441076C0653111.34274.1451
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol-ME111874231445C1502813.67304.1714
alpha-Ionone_1alpha-IononeME1118755282108C1228614.62193.1588
alpha-Ionone_2alpha-IononeME1118765282108C1228615.33193.1586
alpha-Methylstyrene_1-ME1118777407C143959.22119.0859
alpha-Methylstyrene_2-ME1118787407C1439511.36119.0860
alpha-Oxo-benzeneacetic acidPhenylglyoxylic acidME11187911915C021376.67151.0393
alpha-Ribazolealpha-RibazoleME111880160433C057755.89279.1336
alpha-Santoninalpha-SantoninME111881221071C0220613.81247.1318
alpha-Sinensal_1SinensalME1118825281534C0972912.83219.1744
alpha-Sinensal_2SinensalME1118835281534C0972915.93219.1743
Aminoimidazole ribotideAIRME111884161500C033730.86296.0654
AmmelineAmmelineME11188512583C087335.49128.0547
Anandamide (18:3, n-6)gamma-Linolenoyl-EAME1118865283445-14.61322.2742
(-)-Annonaine-ME111638160597C093391.46266.1156
Anthopleurine-ME11188714844435C169945.60178.1063
Anthranilate2-Aminobenzoic acidME111888227C001087.39138.0552
ApigeninApigeninME1118895280443C014779.71271.0608
Arachidonate_1Arachidonic acidME111890444899C0021914.39305.2470
Arachidonate_2Arachidonic acidME111891444899C0021912.71305.2470
Arnebinol-ME1118925281558C0991714.19245.1537
Aromatic aldehyde_1BenzaldehydeME111893240C001935.40107.0497
Aromatic aldehyde_2BenzaldehydeME111894240C001933.37107.0494
Aspartame_1AspartameME111895134601C110456.40295.1294
Aspartame_2AspartameME111896134601C1104511.02295.1273
Bakkenolide A_1Bakkenolide AME111897442173C0935014.37235.1695
Bakkenolide A_2Bakkenolide AME111898442173C0935012.73235.1697
Bakkenolide A_3Bakkenolide AME111899442173C0935014.60235.1695
BatrachotoxinBatrachotoxinME1119006324647C1375011.94539.3135
Bentazone-sodium-ME11190113124860C185946.86263.0459
Benz[a]acridine_1-ME1119029180C193371.22230.0957
Benz[a]acridine_2-ME1119039180C1933714.34230.0971
Benz[a]acridine_3-ME1119049180C193379.33230.0959
Benzimidazole1H-BenzimidazoleME1119055798C020090.88119.0589
BenzoateBenzoic acidME111906243C001803.37123.0445
BenzofuranBenzofuranME1119079223C145125.68119.0494
Benzotrichloride-ME1119087367C191662.29194.9511
Benzoyl phosphateBenzoyl phosphateME111909151426C062062.29203.0120
Benzyl 2-methyl-3-oxobutanoateBenzyl 2-methyl-3-oxobutanoateME111910440192C040006.27207.1023
Benzyl nicotinateBenzyl nicotinateME1119117191C128657.46214.0855
beta-Carbolinebeta-CarbolineME11191264961C201577.03169.0764
BetamethasoneBetamethasoneME1119139782C068486.37393.2088
Biochanin ABiochanin AME1119145280373C008148.82285.0769
BiotinBiotinME111915171548C001201.74245.0964
Bis(chloromethyl) ether-ME11191610967C191580.14114.9726
Bixin_1BixinME1119176376436C0858215.63395.2208
Bixin_2BixinME1119186376436C0858215.88395.2208
(+)-Bornane-2,5-dione_1Bornane-2,5-dioneME11164020218C030376.83167.1067
(+)-Bornane-2,5-dione_2Bornane-2,5-dioneME11164120218C0303714.39167.1066
(+)-Bornane-2,5-dione_3Bornane-2,5-dioneME11164220218C0303712.48167.1070
BotrydialBotrydialME111919185781C0962210.79311.1846
BuclizineBuclizineME1119206729C0777711.36433.2413
Bufadienolide-ME111921-C169219.87355.2635
Buprenorphine_1BuprenorphineME111922644073C0800711.32468.3100
Buprenorphine_2BuprenorphineME111923644073C0800713.33468.3109
Buprenorphine_3BuprenorphineME111924644073C0800712.71468.3092
Butabarbital_1ButabarbitalME1119252479C078275.13213.1235
Butabarbital_2ButabarbitalME1119262479C0782712.51213.1233
Calcium glycerophosphate-ME111927-C129350.86210.9677
Calystegin B2Calystegin B2ME111928443000C108512.85176.0924
Capillanol-ME1119295315669C1778310.18175.1118
CCCPCCCPME1119302603C111641.35205.0289
Cholesterol sulfateCholesterol sulfateME11193165076C180438.80467.3210
Cinnamaldehyde_1CinnamaldehydeME111932637511C009039.81133.0650
Cinnamaldehyde_2CinnamaldehydeME111933637511C009032.72133.0658
Cinnamaldehyde_3CinnamaldehydeME111934637511C009037.23133.0649
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1119355459789C0658910.21189.0916
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1119365459789C0658910.09189.0914
ClopyralidClopyralidME11193715553C187790.93191.9624
CodeinoneCodeinoneME1119385459910C0617112.43298.1447
Corticosterone_1CorticosteroneME1119395753C021409.33347.2225
Corticosterone_2CorticosteroneME1119405753C021409.89347.2232
Coumarin_1CoumarinME11194118327169C058513.53147.0444
Coumarin_2CoumarinME11194218327169C058517.53147.0444
Coumestrol 3-O-glucoside-ME11194344257528-7.13431.0961
CreatineCreatineME111944586C003001.01132.0770
Crotanecine_1CrotanecineME111945394146C102841.92172.0969
Crotanecine_2CrotanecineME111946394146C102844.55172.0968
Cucurbic acid_1Cucurbic acidME1119475281159C0848213.54213.1470
Cucurbic acid_2Cucurbic acidME1119485281159C084829.22213.1480
Cyclohexane-1,3-dione_1Cyclohexane-1,3-dioneME11194910434C010662.42113.0602
Cyclohexane-1,3-dione_2Cyclohexane-1,3-dioneME11195010434C0106610.52113.0602
Cyclohexane-1,3-dione_3Cyclohexane-1,3-dioneME11195110434C010663.42113.0601
CyclohexylsulfamateCyclamic acidME1119527533C028246.54180.0704
CytidineCytidineME1119536175C004751.74244.0927
Cytosine_1CytosineME111954597C003801.73112.0509
Cytosine_2CytosineME111955597C003802.29112.0511
Deazaflavin-ME1119565376058C018001.18214.0596
Debromoaplysiatoxin-ME1119572967C051488.50593.3316
DecosideDecosideME111958441854C0886011.44547.2876
Deethylatrazine6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamineME11195922563C065596.26188.0709
Dehydrospermidine-ME11196023657850C158531.17144.1478
Deisopropyldeethylatrazine-ME11196118831C065601.33146.0231
Dethiobiotin_1DethiobiotinME111962445027C019095.35215.1396
Dethiobiotin_2DethiobiotinME111963445027C019097.04215.1389
D-Galactose 6-sulfateGalactose 6-sulfateME111964439386C010672.35261.0282
D-GlucarateGlucaric acidME11196533037C008181.01211.0440
D-GlucoseGlucoseME1119665793C000316.67181.0691
Diacetylaminoazotoluene-ME1119676751C1738012.61310.1534
Dienestrol_1-ME111968667476C0809011.59267.1399
Dienestrol_2-ME111969667476C0809012.16267.1380
Diethylene glycol_1Diethylene glycolME1119708117C146891.69107.0710
Diethylene glycol_2Diethylene glycolME1119718117C146897.53107.0708
DiethylpropionDiethylpropionME1119727029C069545.16206.1520
Difenpiramide_1-ME111973100472C1772011.94289.1349
Difenpiramide_2-ME111974100472C177208.94289.1346
Dihydro-4,4-dimethyl-2,3-furandione_12-DehydropantolactoneME11197539C011253.88129.0553
Dihydro-4,4-dimethyl-2,3-furandione_22-DehydropantolactoneME11197639C011250.94129.0548
Dihydro-4,4-dimethyl-2,3-furandione_32-DehydropantolactoneME11197739C011251.69129.0527
Dimepiperate-ME11197891679C145716.32264.1422
DimethisteroneDimethisteroneME1119796607C076289.36341.2477
Dinitrochlorobenzene_1-ME1119806C143972.32202.9854
Dinitrochlorobenzene_2-ME1119816C143971.87202.9852
Dinitrochlorobenzene_3-ME1119826C143971.47202.9873
Diosgenin_1DiosgeninME11198399474C0889811.48415.3225
Diosgenin_2DiosgeninME11198499474C0889810.13415.3225
D-LysopineD-LysopineME111985193187C040201.34219.1344
Dobutamine-ME11198636811C0696713.65302.1763
D-OctopineD-OctopineME111987108172C041372.14247.1394
DodecanamideDodecanamideME11198814256C1383111.20200.2010
Dodemorph-ME11198961899C1878614.54282.2789
DopamineDopamineME111990681C037584.69154.0865
D-Ribitol 5-phosphateD-Ribitol 5-phosphateME111991151104C010681.18233.0420
D-RiboseRiboseME1119925779C001211.57151.0619
(E)-4-(Trimethylammonio)but-2-enoate(E)-4-(Trimethylammonio)but-2-enoateME1116605462194C041141.17144.1022
Epothilone C-ME1119939891226C156949.52478.2617
Ethephon-ME11199427982C183990.26144.9824
Etidronic acidEtidronic acidME1119953305C077361.89206.9799
EtodolacEtodolacME1119963308C0699112.42288.1604
Fagomine_1FagomineME11199772259C101441.33148.0970
Fagomine_2FagomineME11199872259C101441.99148.0968
FelbamateFelbamateME1119993331C075015.37239.1028
FenoprofenFenoprofenME1120003342C069978.02243.1012
Ferricyanide_1-ME112001439210C003242.28212.9614
Ferricyanide_2-ME112002439210C003241.53212.9590
FexofenadineFexofenadineME1120033348C0699911.73502.2929
Fludrocortisone acetateFludrocortisone acetateME112004225609C081868.11423.2169
Furfural diethyl acetal_1-ME11200583553C142806.32171.0996
Furfural diethyl acetal_2-ME11200683553C1428012.27171.0998
Furfural diethyl acetal_3-ME11200783553C142807.88171.1018
Fusicoccin H_1-ME1120085281364C0909311.15483.2964
Fusicoccin H_2-ME1120095281364C090939.73483.2975
gamma-Coniceinegamma-ConiceineME112010442632C101385.43126.1282
gamma-Glutamyl-gamma-aminobutyraldehydegamma-Glutamyl-gamma-aminobutyraldehydeME11201123724544C157002.87217.1186
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME11201225200557C037381.39219.0969
gamma-L-Glutamyl-L-cysteinyl-beta-alanineHomoglutathioneME1120137098648C045443.03322.1064
Glutarate_1Glutaric acidME112014743C004892.88133.0497
Glutarate_2Glutaric acidME112015743C004890.90133.0498
Glycocholate_1Glycocholic acidME11201610140C019219.23466.3173
Glycocholate_2Glycocholic acidME11201710140C019218.75466.3166
Glycyl-leucine_1Gly-LeuME11201892843C021551.57189.1233
Glycyl-leucine_2Gly-LeuME11201992843C021551.39189.1233
Glycyl-leucine_3Gly-LeuME11202092843C021555.59189.1235
GV 150013X-ME1120215311147C150969.87535.2708
Gymnodimine_1GymnodimineME11202211649137C2002512.09508.3401
Gymnodimine_2GymnodimineME11202311649137C2002513.33508.3401
Heneicosanedioic acid_1Heneicosanedioic acidME1120249543668-14.51357.2999
Heneicosanedioic acid_2Heneicosanedioic acidME1120259543668-14.70357.2999
hexadecanedioic acid mono-L-carnitine esterCAR 16:2ME112026566787-10.21430.3162
HexadecasphinganineC16 SphinganineME112027656816C1391510.60274.2741
HexylamineHexylamineME1120288102C083065.22102.1283
Himbacine-ME1120296436265C1059814.38346.2741
HippurateHippuric acidME112030464C015866.67180.0656
HistamineHistamineME112031774C003880.76112.0875
Hoechst 33342-ME1120321464C111897.53453.2417
Homostachydrine(S)-HomostachydrineME112033441447C082831.90158.1177
Imazaquin-ME11203454739C0507611.86312.1343
Indole_1IndoleME112035798C004635.40118.0655
Indole_2IndoleME112036798C004636.27118.0658
Indole_3IndoleME112037798C0046314.45118.0655
Indole-3-acetaldehyde_1IndoleacetaldehydeME112039800C006375.60160.0760
Indole-3-acetaldehyde_2IndoleacetaldehydeME112040800C006376.27160.0762
Indole-3-acetate_1Indoleacetic acidME112041802C009548.47176.0709
Indole-3-acetate_2Indoleacetic acidME112042802C009545.56176.0709
Indole_4IndoleME112038798C004636.67118.0656
Indoleamine-ME112043230280C018191.01133.0741
IndolelactateIndolelactic acidME11204492904C020437.89206.0810
IndospicineIndospicineME112045108010C082885.20174.1238
Ipazine-ME11204615950C191039.48244.1310
IsodomedinIsodomedinME112047442045C091158.57393.2252
Isoquinoline_1IsoquinolineME1120488405C063239.16130.0655
Isoquinoline_2IsoquinolineME1120498405C063236.26130.0650
Isoquinoline_3IsoquinolineME1120508405C063235.76130.0656
IsovalerylcarnitineCAR 4:0;3MeME1120516426851C208266.74246.1697
(-)-Jolkinol A-ME11163942608246-7.02481.2602
Karwinaphthol BKarwinaphthol BME112052442522C0994212.61289.1420
KetoprofenKetoprofenME1120533825C0171611.02255.1031
L-2,4-Diaminobutanoate_12,4-Diaminobutyric acidME112054134490C032830.91119.0835
L-2,4-Diaminobutanoate_22,4-Diaminobutyric acidME112055134490C032831.25119.0835
L-2-Aminoadipate_1alpha-Aminoadipic acidME11205692136C009561.03162.0762
L-2-Aminoadipate_2alpha-Aminoadipic acidME11205792136C009561.91162.0760
L-ArginineArginineME1120586322C000620.81175.1192
L-Asparagine_1AsparagineME1120596267C001521.34133.0611
L-Asparagine_2AsparagineME1120606267C001520.81133.0610
L-Aspartate 4-semialdehydeAspartate-semialdehydeME112061439235C004411.26118.0513
Latia luciferinLatia luciferinME1120625280505C0229312.53237.1847
L-CarnitineCarnitineME112063288C003181.07162.1127
L-Citrulline_1CitrullineME1120649750C003271.30176.1030
L-Citrulline_2CitrullineME1120659750C003270.89176.1030
L-CysteateCysteic acidME1120667140381C005061.38170.0125
LemobilineLemobilineME112067442917C1070510.91244.1327
Leukotriene A4_1LTA4ME1120685280383C0090910.04319.2264
Leukotriene A4_2LTA4ME1120695280383C0090911.76319.2255
LevetiracetamLevetiracetamME1120705284583C078415.83171.1133
L-Glutamate_1Glutamic acidME11207133032C000256.95148.0621
L-Glutamate_2Glutamic acidME11207233032C000250.87148.0605
L-Glutamate_3Glutamic acidME11207333032C000251.20148.0607
L-GlutamineGlutamineME1120745961C000640.81147.0765
L-HistidineHistidineME1120756274C001350.81156.0770
L-Homocysteic acidHomocysteic acidME112076177491C165112.30184.0285
Lichenin_1LicheninME112077439241C004780.85163.0600
Lichenin_2LicheninME112078439241C004783.11163.0611
L-Iduronate 2-sulfate_1L-Iduronate 2-sulfateME112079439915C031262.37275.0069
L-Iduronate 2-sulfate_2L-Iduronate 2-sulfateME112080439915C031261.36275.0083
Linoleamide_1LinoleamideME1120816435901-13.74280.2629
Linoleamide_2LinoleamideME1120826435901-11.28280.2630
Linoleate_1Linoleic acidME1120835280450C0159514.65281.2478
Linoleate_2Linoleic acidME1120845280450C0159512.29281.2477
Linoleate_3Linoleic acidME1120855280450C0159511.59281.2475
L-KynurenineKynurenineME112086161166C003285.48209.0922
L-Leucine_1LeucineME1120876106C001232.72132.1022
L-Leucine_2LeucineME1120886106C001232.41132.1022
L-LysineLysineME1120895962C000470.70147.1128
L-MethionineMethionineME1120906137C000731.57150.0586
L-Methionine S-oxide_1Methionine sulfoxideME112091158980C029898.45166.0525
L-Methionine S-oxide_2Methionine sulfoxideME112092158980C029890.88166.0533
L-Methionine S-oxide_3Methionine sulfoxideME112093158980C029891.57166.0539
L-OctanoylcarnitineCAR 8:0ME11209411953814C028389.01288.2171
L-Olivosyl-oleandolide_1L-Olivosyl-oleandolideME112095443565C119919.04517.3014
L-Olivosyl-oleandolide_2L-Olivosyl-oleandolideME112096443565C119919.86517.3009
L-OrnithineOrnithineME1120976262C000770.70133.0974
LovastatinLovastatinME11209853232C070749.24405.2647
L-PalmitoylcarnitineCAR 16:0ME11209911953816C0299013.86400.3417
L-PhenylalaninePhenylalanineME1121006140C000795.39166.0866
L-Pipecolate_1Pipecolic acidME112101439227C004081.32130.0866
L-Pipecolate_2Pipecolic acidME112102439227C004083.04130.0866
L-ProlineProlineME112103145742C001480.96116.0711
L-SerineSerineME1121045951C000650.81106.0503
L-Threonine_1ThreonineME1121056288C001881.07120.0660
L-Threonine_2ThreonineME1121066288C001880.82120.0660
L-TryptophanTryptophanME1121076305C000786.27205.0980
L-TyrosineTyrosineME1121086057C000823.37182.0814
L-Valine_1ValineME1121096287C001831.26118.0867
L-Valine_2ValineME1121106287C001830.91118.0867
LycodineLycodineME1121115462443C098760.94243.1838
Lythramine_1LythramineME112112442864C106049.88480.2768
Lythramine_2LythramineME112113442864C106048.96480.2764
MaculosinCyclo(Pro-Tyr)ME112114119404C106056.32261.1235
MagnoshininMagnoshininME112115135783C1065811.36415.2127
Mandelonitrile2-Hydroxy-2-phenylacetonitrileME11211610758C005617.42134.0603
MannitolMannitolME1121176251C003923.36183.0849
Mansonone C-ME11211821742C1037111.81229.1221
Mebenil-ME11211923466C189131.37212.1052
Mercury(2+)-ME11212026623C007030.79202.9784
MetalaxylMetalaxylME11212142586C109477.18280.1536
MethohexitalMethohexitalME1121229034C078446.70263.1390
Methyl 2-diazoacetamidohexonateMethyl 2-diazoacetamidohexonateME112123439447C012236.40215.1257
Methyl acetyl ricinoleate-ME1121245282107C1228013.78355.2838
Methylimidazoleacetic acid_1Methylimidazoleacetic acidME11212675810C058281.59141.0661
Methylimidazoleacetic acid_2Methylimidazoleacetic acidME11212775810C058281.07141.0660
Methylimidazoleacetic acid_3Methylimidazoleacetic acidME11212875810C058281.49141.0661
Methyl methanesulfonateMethyl methanesulfonateME1121254156C191810.68111.0105
Metipranolol_1MetipranololME11212931477C079159.06310.2020
Metipranolol_2MetipranololME11213031477C079158.69310.2013
MG(16:0/0:0/0:0)[rac]MG 16:0/0:0/0:0ME112131--14.45331.2849
MyriocinMyriocinME1121326438394C199149.42402.2862
N1-Methyl-2-pyridone-5-carboxamide_1N1-Methyl-2-pyridone-5-carboxamideME11213869698C058425.13153.0660
N1-Methyl-2-pyridone-5-carboxamide_2N1-Methyl-2-pyridone-5-carboxamideME11213969698C058422.53153.0639
N-(3,4-Dichlorophenyl)-malonamate-ME112133176947C042051.96247.9859
N5-Phenyl-L-glutamine_1-ME11214018603770C208435.26223.1063
N5-Phenyl-L-glutamine_2-ME11214118603770C208436.14223.1079
N6-Acetyl-N6-hydroxy-L-lysineN(6)-Acetyl-N(6)-hydroxy-lysineME112144128888C039556.27205.1176
N6-(delta2-Isopentenyl)-adenine_1N6-IsopentenyladenineME11214292180C040834.76204.1234
N6-(delta2-Isopentenyl)-adenine_2N6-IsopentenyladenineME11214392180C040834.16204.1235
N(6)-[(Indol-3-yl)acetyl]-L-lysineN(6)-[(Indol-3-yl)acetyl]-lysineME112134161240C042117.09304.1667
N6-Methyl-L-lysineN(6)-MethyllysineME112145164795C027280.81161.1285
N-Acetyl-D-fucosamineN-Acetyl-D-fucosamineME11214611954186C154806.27206.1007
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME112147439917C031377.83247.1084
N-Acetyl-L-glutamate 5-semialdehydeN-Acetyl-glutamate 5-semialdehydeME112148192878C012501.24174.0759
N-Acetyl-L-histidineN-AcetylhistidineME11214975619C029971.21198.0879
N-Acetyl-L-leucine_1N-AcetylleucineME11215075619C027106.91174.1130
N-Acetyl-L-leucine_2N-AcetylleucineME11215175619C027107.13174.1130
N-Acetyl-L-leucine_3N-AcetylleucineME11215275619C027105.16174.1127
N-Acetyl-L-leucine_4N-AcetylleucineME11215375619C027102.88174.1129
N-Acetyl-L-leucine_5N-AcetylleucineME11215475619C027103.46174.1127
N-Acetyl-L-leucine_6N-AcetylleucineME11215575619C027101.95174.1128
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME11215674839C035197.47208.0966
N-AcetylmethionineN-AcetylmethionineME112157448580C027126.07192.0690
N-Acetylornithine_1N-AcetylornithineME112158439232C004372.87175.1078
N-Acetylornithine_2N-AcetylornithineME112159439232C004371.09175.1077
N-Amidino-L-glutamate_1alpha-Guanidinoglutaric acidME112160135313C031401.97190.0822
N-Amidino-L-glutamate_2alpha-Guanidinoglutaric acidME112161135313C031406.26190.0835
N-Carbamoylputrescine_1N-CarbamoylputrescineME112162502C004362.71132.1127
N-Carbamoylputrescine_2N-CarbamoylputrescineME112163502C004362.60132.1128
N-CyclohexylformamideN-CyclohexylformamideME11216413017C115195.43128.1075
N-Cyclopropylammeline-ME1121656321196C141487.43168.0866
N-Dimethyl-2-aminoethylphosphonate_12-Dimethylaminoethylphosphonic acidME11216697588C056801.75154.0615
N-Dimethyl-2-aminoethylphosphonate_22-Dimethylaminoethylphosphonic acidME11216797588C056805.55154.0614
N-EthylglycocyamineN-EthylglycocyamineME112168439826C028526.26208.1161
N-Formimino-L-glutamateFormiminoglutamic acidME112169439233C004391.08175.0714
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine-ME112170597195C198721.79167.0931
N-Hydroxy-L-valineN-Hydroxy-valineME11217122859864C203131.01134.0812
Nicotianamine(R,S,S)-NicotianamineME1121729882882C0532411.85304.1495
NicotinamideNiacinamideME112173936C001531.78123.0557
NicotinateNicotinic acidME112174938C002531.54124.0401
Nitrilacarb-ME1121759570637C189540.87198.1236
N-linoleoyl taurineN-Linoleoyl taurineME11217652922081-6.37388.2529
N-Methylhistamine1-MethylhistamineME112177-C051270.81126.1028
N-MethylpelletierineMethylisopelletierineME11217886786C061845.31156.1386
N-Monomethyl-2-aminoethylphosphonate-ME112179281241C056792.08140.0472
N,N'-Diethylthiourea-ME1121362735009C194001.01133.0800
N,N'-Diphenyl-p-phenylenediamine-ME1121376319C1450113.02261.1383
N-oleoyl glutamic acid_1N-Oleoyl glutamic acidME1121806913738-9.35412.3049
N-oleoyl glutamic acid_2N-Oleoyl glutamic acidME1121816913738-11.60412.3076
Nona-2,6-dienal_1-ME112182643731C084999.37139.1118
Nona-2,6-dienal_2-ME112183643731C084998.88139.1118
Nona-2,6-dienal_3-ME112184643731C0849914.67139.1118
NordazepamNordazepamME1121852997C074864.39271.0652
N-palmitoyl serineN-Palmitoyl serineME1121866453686-11.33344.2789
N(pi)-Methyl-L-histidine3-MethylhistidineME11213564969C011520.81170.0926
N-stearoyl serineN-Stearoyl serineME1121876453688-12.52372.3118
N-stearoyl tyrosineN-Stearoyl tyrosineME1121886710116-13.03448.3431
Oblongolide_1OblongolideME112189176630C0951913.08221.1534
Oblongolide_2OblongolideME112190176630C0951914.38221.1536
Oblongolide_3OblongolideME112191176630C0951914.77221.1531
O-ButanoylcarnitineCAR 4:0ME112192213144C028626.11232.1551
Octanoic acidCaprylic acidME112193379C064237.22145.1226
OctylamineOctylamineME1121948143C017406.50130.1592
O-Decanoyl-L-carnitineCAR 10:0ME11219511953821C0329910.20316.2481
O-hexanoyl-R-carnitineCAR 6:0ME1121963246938-7.61260.1864
O-MethylptelefoloniumO-MethylptelefoloniumME112197148759C1073212.42317.1606
O-PropanoylcarnitineCAR 3:0ME112198188824C030175.50218.1392
Otonecine_1OtonecineME1121995281740C103561.73186.1124
Otonecine_2OtonecineME1122005281740C103563.57186.1128
Otonecine_3OtonecineME1122015281740C103561.84186.1127
Otonecine_4OtonecineME1122025281740C103563.76186.1124
Otonecine_5OtonecineME1122035281740C103567.07186.1126
PA(15:1(9Z)/0:0)PA 15:1(9Z)/0:0*ME112204--16.23395.2194
PA(17:2(9Z,12Z)/0:0)PA 17:2(9Z,12Z)/0:0*ME112205--12.25421.2332
PaederosidePaederosideME112206442432C097957.83447.0939
PantetheinePantetheineME112207479C0083111.74279.1382
PantothenatePantothenic acidME112208988C008646.72220.1163
p-Benzoquinone_1QuinoneME1122094650C004721.35109.0292
p-Benzoquinone_2QuinoneME1122104650C004721.97109.0291
PC(13:0/0:0)LPC 13:0/0:0ME112211--12.14454.2940
PC(15:0/0:0)_1LPC 15:0/0:0ME112212--13.21482.3244
PC(15:0/0:0)_2LPC 15:0/0:0ME112213--11.85482.3248
PC(15:1(9Z)/0:0)PC 15:1(9Z)/0:0ME112214--12.34480.3091
PC(16:0/0:0)LPC 16:0/0:0ME112215460602C0423012.43496.3383
PC(16:1(9E)/0:0)PC 16:1(9E)/0:0*ME112216--11.59494.3247
PC(18:0/0:0)LPC 18:0/0:0ME112217--13.66524.3694
PC(18:2(2E,4E)/0:0)PC 18:2(2E,4E)/0:0*ME112218--11.92520.3377
PC(18:3(9Z,12Z,15Z)/0:0)_1PC 18:3(9Z,12Z,15Z)/0:0*ME112219--11.47518.3237
PC(18:3(9Z,12Z,15Z)/0:0)_2PC 18:3(9Z,12Z,15Z)/0:0*ME112220--14.62518.3229
PC(20:3(8Z,11Z,14Z)/0:0)PC 20:3(8Z,11Z,14Z)/0:0*ME112221--12.28546.3566
PC(20:4(5Z,8Z,11Z,14Z)/0:0)PC 20:4(5Z,8Z,11Z,14Z)/0:0*ME112222--11.88544.3410
PC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)PC 20:5(5Z,8Z,11Z,14Z,17Z)/0:0*ME112223--11.42542.3232
PC(22:4(7Z,10Z,13Z,16Z)/0:0)PC 22:4(7Z,10Z,13Z,16Z)/0:0*ME112224--12.66572.3692
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)PC 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0*ME112225--11.86568.3379
PC(O-1:0/16:0)PC O-1:0/16:0ME112226--13.00510.3567
PC(O-16:0/3:0)PC O-16:0/3:0ME112227--14.44538.3853
PC(O-16:1(11Z)/2:0)PC O-16:1(11Z)/2:0ME112228--12.60522.3570
PC(O-18:1(10E)/2:0)PC O-18:1(10E)/2:0*ME112229--13.76550.3867
PC(O-18:2(9Z,12Z)/2:0)PC O-18:2(9Z,12Z)/2:0*ME112230--12.90548.3712
PE(18:2(9Z,12Z)/0:0)PE 18:2(9Z,12Z)/0:0*ME112231--11.72478.2929
PE(20:3(8Z,11Z,14Z)/0:0)PE 20:3(8Z,11Z,14Z)/0:0*ME112232--12.08504.3092
PE(22:4(7Z,10Z,13Z,16Z)/0:0)PE 22:4(7Z,10Z,13Z,16Z)/0:0*ME112233--12.42530.3244
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)PE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0*ME112234--11.71526.2937
Peganine_1-ME11223572610C1073311.20189.1036
Peganine_2-ME11223672610C107335.59189.1026
Pentachloroethane-ME1122376419C194960.81200.8596
Pentadecanoyl-EA_1Pentadecanoyl-EAME11223814455157-11.49286.2744
Pentadecanoyl-EA_2Pentadecanoyl-EAME11223914455157-12.85286.2743
PGH2-EA_1PGH2-EAME11224053477457-11.74394.2953
PGH2-EA_2PGH2-EAME11224153477457-11.55394.2940
PhenacetinPhenacetinME1122424754C075915.08180.1023
Phendimetrazine_1PhendimetrazineME11224330487C079049.77192.1386
Phendimetrazine_2PhendimetrazineME11224430487C079046.01192.1383
PhenmetrazinePhenmetrazineME1122454762C074325.71178.1230
Phensuximide_1PhensuximideME1122466839C074379.16190.0867
Phensuximide_2PhensuximideME1122476839C074379.67190.0869
Phensuximide_3PhensuximideME1122486839C074375.40190.0864
Phenylethyl alcohol_12-PhenylethanolME1122496054C058539.22123.0810
Phenylethyl alcohol_22-PhenylethanolME1122506054C058535.27123.0810
PhosphodimethylethanolamineN,N-Dimethylethanolamine phosphateME112251151438C1348211.59170.0560
PhthalatePhthalic acidME1122521017C016061.97167.0338
PhytuberinPhytuberinME112253442387C0970911.35295.1905
PimelatePimelic acidME112254385C026565.60161.0797
PirbuterolPirbuterolME1122554845C078075.24241.1555
Precocene IIPrecocene IIME11225612565C0901812.71221.1168
Pregnenolone acetate_1-ME1122572723722C146588.92359.2581
Pregnenolone acetate_2-ME1122582723722C146589.14359.2585
PrinomidePrinomideME11225960352C1095811.36268.1095
Proclavaminic acidProclavaminic acidME112260194953C066581.62203.1025
Promegestone_1PromegestoneME11226136709C1420812.44327.2316
Promegestone_2PromegestoneME11226236709C1420813.82327.2305
Prostaglandin H2_1PGH2ME112263445049C004279.22353.2305
Prostaglandin H2_2PGH2ME112264445049C004278.56353.2327
Pseudopelletierinepsi-PelletierineME11226711096C108656.38154.1230
PS(O-18:0/0:0)_1PS O-18:0/0:0ME112265--11.46512.3371
PS(O-18:0/0:0)_2PS O-18:0/0:0ME112266--9.73512.3365
Pulcherriminic acidPulcherriminic acidME1122683083664C205150.89257.1478
Pyridoxal_1PyridoxalME1122691050C002508.93168.0656
Pyridoxal_2PyridoxalME1122701050C002500.86168.0655
Pyridoxal_3PyridoxalME1122711050C002502.01168.0655
PyridoxaminePyridoxamineME1122721052C005345.39169.0952
QuassinQuassinME11227365571C0877815.32389.1977
Quinoxaline-2-carboxylic acid-ME11227496695C186245.08175.0482
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate-ME1116615459971C045466.26191.0899
Rehmaionoside C-ME11227511740990C174527.46389.2165
RetinalRetinalME112276638015C0037613.43285.2208
Retinoate_1Retinoic acidME112277444795C0077712.04301.2157
Retinoate_2Retinoic acidME112278444795C0077710.02301.2171
RiboflavinRiboflavinME112279493570C002556.62377.1451
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1(S)-1-Piperideine-6-carboxylic acidME11166224771808C004501.00128.0710
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2(S)-1-Piperideine-6-carboxylic acidME11166324771808C004502.23128.0711
(S)-2-Hydroxypropylphosphonate-ME11166425244355C064521.34141.0310
Saccharin sodium anhydrous-ME112280656582C122841.34205.9874
S-Acetylthioethanolamine-ME11228128643C035375.39120.0473
S-Allyl-L-cysteineS-AllylcysteineME1122829793905C167593.12162.0584
Sannamycin A_1-ME112283156086C177109.47390.2708
Sannamycin A_2-ME112284156086C1771010.06390.2713
sarmentogenin-ME1122856437-10.03389.2677
(S)-ATPA_1(S)-ATPAME111665447407C137335.88229.1179
(S)-ATPA_2(S)-ATPAME111666447407C137331.66229.1183
Schizandrin C-ME112286443027C1089314.19385.1665
SerotoninSerotoninME1122875202C007805.60177.1025
(S)-MalateMalic acidME111667222656C001492.34135.0305
Sodium chlorate-ME112288516902C187650.76106.9512
SpermidineSpermidineME1122891102C003150.67146.1655
SpermineSpermineME1122901103C007500.70203.2233
SphinganineSphinganineME11229191486C0083612.37302.3044
Sphingosine_1SphingosineME1122925280335C0031912.06300.2900
Sphingosine 1-phosphateSphingosine 1-phosphateME1122945283560C0612411.14380.2562
Sphingosine_2SphingosineME1122935280335C0031913.73300.2899
SR95531-ME112295107896C1379611.94288.1346
Stearoylcarnitine_1CAR 18:0ME11229652922056-14.05428.3731
Stearoylcarnitine_2CAR 18:0ME11229752922056-15.61428.3744
StreptobiosamineStreptobiosamineME11229820056682C076558.07338.1450
Succinate_1Succinic acidME1122991110C000420.90119.0343
Succinate_2Succinic acidME1123001110C000422.38119.0345
Succinic anhydride_1Succinic anhydrideME1123017922C195240.90101.0238
Succinic anhydride_2Succinic anhydrideME1123027922C195242.38101.0240
SulcatoneSulcatoneME1123039862C072877.22127.1121
Sulfoglycolithocholic acidSulfoglycolithocholic acidME11230472222-9.15514.2836
Taurine_1TaurineME1123051123C002450.82126.0222
Taurine_2TaurineME1123061123C002458.99126.0218
Taurocholate_1Taurocholic acidME1123076675C051228.92516.2977
Taurocholate_2Taurocholic acidME1123086675C051229.90516.2977
Taurodeoxycholate_1Taurodeoxycholic acidME1123092733768C0546311.50500.3052
Taurodeoxycholate_2Taurodeoxycholic acidME1123102733768C0546312.90500.3055
Taxa-4(20),11(12)-dien-5alpha-yl acetate_1-ME112311443486C1189614.51331.2629
Taxa-4(20),11(12)-dien-5alpha-yl acetate_2-ME112312443486C1189614.78331.2628
Taxa-4(20),11(12)-dien-5alpha-yl acetate_3-ME112313443486C1189613.06331.2630
TerbufosTerbufosME11231425670C186936.27289.0497
TetrahydropteridineTetrahydropteridineME112315156C056500.96137.0810
Tetralin_1TetralinME1123168404C141142.72133.0997
Tetralin_2TetralinME1123178404C141142.41133.0998
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME112318440159C039011.48148.0432
THTA2-Tetrahydrothiopheneacetic acidME112319443065C110724.95147.0478
THTCTetrahydrothiophene-2-carboxylic acidME112320443066C110742.29133.0338
Thymine_1ThymineME1123211135C001783.40127.0505
Thymine_2ThymineME1123221135C001785.46127.0505
TimololTimololME11232333624C071418.11317.1633
TolmetinTolmetinME1123245509C071490.87258.1106
Tolmetin sodium-ME11232523665411C023280.86280.0929
Tolylacetonitrile-ME112326-C025966.26132.0815
Toxyl angelate_1Toxyl angelateME11232711953921C0898112.29301.1432
Toxyl angelate_2Toxyl angelateME11232811953921C089818.93301.1438
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[...-ME112329-C1949011.73291.1364
trans-Cinnamate_1trans-Cinnamic acidME112330444539C004238.45149.0599
trans-Cinnamate_2trans-Cinnamic acidME112331444539C0042312.10149.0598
TridecanamideTridecanamideME1123324167542-11.82214.2167
Tris(butoxyethyl)phosphate-ME1123336540C1444612.25399.2493
Trp-P-1_1-ME1123345284474C1930612.52212.1199
Trp-P-1_2-ME1123355284474C193067.29212.1183
Tyramine_1TyramineME1123365610C004835.91138.0918
Tyramine_2TyramineME1123375610C004835.59138.0917
Uracil_1UracilME1123381174C001064.39113.0351
Uracil_2UracilME1123391174C001061.53113.0350
Uracil_3UracilME1123401174C001062.88113.0350
UrateUric acidME1123411175C003661.93169.0358
Uridine_1UridineME1123426029C002992.88245.0769
Uridine_2UridineME1123436029C002991.59245.0772
Urocanate_1Urocanic acidME1123441549103C007851.74139.0504
Urocanate_2Urocanic acidME1123451549103C007857.43139.0519
Urocanate_3Urocanic acidME1123461549103C007852.07139.0503
Urocanate_4Urocanic acidME1123471549103C007852.95139.0504
Virol B-ME11234810753985C1999411.45263.2006
VomitoxinVomitoxinME112349442408C097479.16297.1326
WyeroneWyeroneME112351643733C084658.60259.0968
XanomelineXanomelineME11235260809C1176713.66282.1630
Xestoaminol C_1Xestoaminol CME11235314756407-11.38230.2476
Xestoaminol C_2Xestoaminol CME11235414756407-10.65230.2477
XylobioseXylobioseME112355-C0163011.02283.1010
ZearalenoneZearalenoneME1123565281576C099818.85319.1550
Zeatintrans-ZeatinME112357449093C003715.50220.1179
ZingeroneZingeroneME11235831211C1749711.95195.1021
Zinnimidine_1ZinnimidineME112359442878C1062613.04262.1430
Zinnimidine_2ZinnimidineME112360442878C1062610.74262.1436


Analysis: POSITIVE ION MODE/Peak Height

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Desacetyltaxuyunnanin C-ME1123965460449C155389.87463.2707
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluo...-ME112397228786C146646.53437.2353
11H-Benz[bc]aceanthrylene-ME112398164558C193350.84241.1027
1,2,3-Trihydroxybenzene1,2,3-TrihydroxybenzeneME1123921057C011080.83127.0394
1,2,6-Hexanetriol-ME1123937823C203345.71135.1021
1,8-Dinitropyrene_1-ME11239439185C144232.32293.0540
1,8-Dinitropyrene_2-ME11239539185C144232.22293.0540
1'-Acetoxyeugenol acetate1'-Acetoxyeugenol acetateME1123994484222C104277.09265.1053
1-Aminocyclopropane-1-carboxylate1-Aminocyclopropanecarboxylic acidME112400535C012341.57102.0556
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol-ME11240125200474C0129812.50221.1249
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate-ME1124025281976C118110.82263.0088
1-Methyladenosine1-MethyladenosineME11240327476C024943.63282.1212
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine-ME1124043983C1390312.82482.3593
1-PalmitoylglycerophosphocholineLPC 16:0/0:0ME112405460602C0410212.43497.3455
1-Phenylethylamine-ME1124067408C024555.59122.0969
1-Pyrroline-2-carboxylate1-Pyrroline-2-carboxylic acidME112407440046C035641.96114.0555
(1-Ribosylimidazole)-4-acetateImidazoleacetic acid ribosideME112365440569C051311.49259.0922
2,2',3-Trihydroxybiphenyl-ME112410569C035690.81203.0721
2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran...-ME112411255266C150568.86327.1411
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_12,2-Dimethyl-8-prenylchromene 6-carboxylic acidME112412441962C090039.21273.1494
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_22,2-Dimethyl-8-prenylchromene 6-carboxylic acidME112413441962C090038.75273.1492
2,3,5-Trihydroxytoluene2,3,5-TrihydroxytolueneME11241413026C033382.10141.0545
2,3,6-Trihydroxypyridine2,3,6-TrihydroxypyridineME112415440020C034581.20128.0347
2,3-DimethylmaleateDimethyl maleateME1124165459894C009220.83145.0497
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile-ME1124173003768C150843.60283.1224
2-(3'-Methylthio)propylmalic acid2-(3-Methylthiopropyl)malic acidME11240824883455C172141.67223.0633
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol-ME11241862C065981.32198.9461
2,4,6-Trichloro-4'-biphenylol-ME112419105036C141890.96272.9639
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11242056927717C199725.25247.1286
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11242156927717C199722.08247.1287
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11242256927717C199725.67247.1285
2,4-DPDichlorpropME1124238427C110201.33234.9907
2,5-Dichloro-4-oxohex-2-enedioate2,5-Dichloro-4-oxohex-2-enedioateME11242411966252C128350.75226.9514
2,5-Dioxopentanoate-ME11242521872870C004331.67131.0343
2-(6'-Methylthio)hexylmalic acid-ME11240944237240C172261.46265.1115
2-Aceto-2-hydroxybutanoate_12-AcetolactateME11242621C006596.26147.0672
2-Aceto-2-hydroxybutanoate_22-AcetolactateME11242721C006590.90147.0656
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME112428443587C120275.55216.1229
2-Amino-9H-pyrido[2,3-b]indole-ME11242962805C191863.37184.0864
2-Aminoadenosine2-AminoadenosineME11243072200C009397.16283.1158
2-Aminomuconate2-Aminomuconic acidME11243120849110C022206.99158.0460
2-Chloro-cis,cis-muconate-ME1124329543209C035721.35176.9961
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME112433-C0334312.11279.1597
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME112434-C033438.93279.1578
2-Ethylhexyl phthalate_3Monoethylhexyl phthalic acidME112435-C0334313.22279.1597
2-Ethylhexyl phthalate_4Monoethylhexyl phthalic acidME112436-C033439.66279.1601
2-Furoate2-Furoic acidME1124376919C015460.92113.0238
2-Hydroxycyclohexan-1-one_12-Hydroxycyclohexan-1-oneME11243810785C011475.70115.0757
2-Hydroxycyclohexan-1-one_22-Hydroxycyclohexan-1-oneME11243910785C011476.66115.0759
2-Hydroxyethylphosphonate2-Hydroxyethylphosphonic acidME11244089954C064511.26127.0158
2-Hydroxymethylclavam-ME1124413050259C173570.83144.0656
2-Methylaminoadenosine_1-ME112442439946C032189.24297.1318
2-Methylaminoadenosine_2-ME112443439946C032188.70297.1322
2-Naphthylamine_12-AminonaphthaleneME1124447057C022276.26144.0816
2-Naphthylamine_22-AminonaphthaleneME1124457057C022276.72144.0812
2-Oxoglutaramate2-Keto-glutaramic acidME11244648C009401.20146.0449
2-Oxosuberate-ME112447146903C165896.26189.0742
2-Thiophenesulfonamide-ME11244872881C147640.25163.9838
3-(2-Hydroxyphenyl)propanoate3-(2-Hydroxyphenyl)propanoic acidME1124496930705C0119811.95167.0706
3,3'-Dimethylbisphenol A-ME1124506620C1433911.09257.1539
3,4-Dihydroxyphenylethyleneglycol_13,4-DihydroxyphenylglycolME11245191528C055765.51171.0647
3,4-Dihydroxyphenylethyleneglycol_23,4-DihydroxyphenylglycolME11245291528C055760.81171.0633
3,4-Dihydroxyphenylethyleneglycol_33,4-DihydroxyphenylglycolME11245391528C055763.03171.0634
3,4-Methylenedioxymethamphetamine_13,4-MethylenedioxymethamphetamineME1124541615C075777.14194.1159
3,4-Methylenedioxymethamphetamine_23,4-MethylenedioxymethamphetamineME1124551615C075775.39194.1176
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1-ME112456439472C0129210.02407.2800
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2-ME112457439472C012928.75407.2800
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3-ME112458439472C012929.49407.2798
(3-Arylcarbonyl)-alanine_1-ME112366412786C034506.99194.0812
(3-Arylcarbonyl)-alanine_2-ME112367412786C0345010.06194.0814
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furano...-ME11245953665C192050.78216.9224
3-Chloro-D-alanine_13-Chloro-D-alanineME112460439771C026340.69124.0148
3-Chloro-D-alanine_23-Chloro-D-alanineME112461439771C026345.01124.0153
3-Chloro-D-alanine_33-Chloro-D-alanineME112462439771C026341.37124.0153
3-Dehydroecdysone_13-DehydroecdysoneME1124635460083C0251310.09463.3040
3-Dehydroecdysone_23-DehydroecdysoneME1124645460083C0251310.91463.3042
3-Dehydroshikimate3-DehydroshikimateME112465439774C026371.96173.0437
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1-ME112466251872C150579.84373.2743
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2-ME112467251872C150579.37373.2743
3-Hydroxyanthranilate_13-Hydroxyanthranilic acidME11246886C006321.51154.0479
3-Hydroxyanthranilate_23-Hydroxyanthranilic acidME11246986C006325.13154.0502
3-Hydroxy-L-glutamate3-Hydroxyglutamic acidME112470439897C030663.12164.0541
3-Ketosphingosine3-KetosphingosineME1124719839212C0612111.28298.2737
3-Methyl-2-oxobutanoic acidKetoisovaleric acidME11247249C001410.88117.0552
3-Methyleneoxindole_13-MethyleneoxindoleME112473150946C027966.29146.0601
3-Methyleneoxindole_23-MethyleneoxindoleME112474150946C027967.44146.0599
3-Methyleneoxindole_33-MethyleneoxindoleME112475150946C027968.36146.0600
3-Methylguanine_13-MethylguanineME11247676292C022305.40166.0718
3-Methylguanine_23-MethylguanineME11247776292C022302.69166.0729
3-O-alpha-Mycarosylerythronolide B3-O-alpha-Mycarosylerythronolide BME112478441108C0663011.89547.3461
3-Sulfocatechol3-SulfocatecholME1124799543247C063361.87191.0000
3-Sulfomuconate-ME1124809543213C066752.31222.9905
3-Sulfopyruvate3-Sulfopyruvic acidME112481440717C055281.94168.9789
3-tert-Butyl-5-methylcatechol_13-tert-Butyl-5-methylcatecholME11248266095C0392910.06181.1224
3-tert-Butyl-5-methylcatechol_23-tert-Butyl-5-methylcatecholME11248366095C0392914.37181.1224
4-Acetamidobutanoate_14-Acetamidobutanoic acidME1124856991994C029464.55146.0813
4-Acetamidobutanoate_24-Acetamidobutanoic acidME1124866991994C029461.20146.0814
4-Amino-2-hydroxylamino-6-nitrotoluene_1-ME1124879543061C1640312.27184.0733
4-Amino-2-hydroxylamino-6-nitrotoluene_2-ME1124889543061C1640311.78184.0734
4-Amino-5-hydroxymethyl-2-methylpyrimidine4-Amino-5-hydroxymethyl-2-methylpyrimidineME112489777C012791.43140.0825
4-Aminobiphenyl4-AminobiphenylME1124907102C1099812.26170.0967
4-Aminobutanoategamma-Aminobutyric acidME112491119C003340.88104.0712
4-Cumylphenol4-CumylphenolME11249211742C1425812.70213.1275
4-Dodecylphenol_14-DodecylphenolME11249366030C1424514.61263.2367
4-Dodecylphenol_24-DodecylphenolME11249466030C1424513.79263.2364
4-Fluorocyclohexadiene-cis,cis-1,2-diol_1-ME11249511829464C164835.40131.0496
4-Fluorocyclohexadiene-cis,cis-1,2-diol_2-ME11249611829464C164838.04131.0496
4-Guanidinobutanal_14-GuanidinobutanalME112497559C026471.73130.0977
4-Guanidinobutanal_24-GuanidinobutanalME112498559C026474.95130.0978
4-Guanidinobutanoate_14-Guanidinobutanoic acidME112499500C010356.71146.0935
4-Guanidinobutanoate_24-Guanidinobutanoic acidME112500500C010351.72146.0925
4-Hydroxy-3-nitrosobenzamide4-Hydroxy-3-nitrosobenzamideME112501443631C121142.29167.0467
4-Hydroxy-4-methylglutamate(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acidME11250223377630C060341.00178.0711
4-Hydroxybutanoic acid_14-Hydroxybutyric acidME11250310413C009892.29105.0552
4-Hydroxybutanoic acid_24-Hydroxybutyric acidME11250410413C009891.90105.0551
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME112505127C006427.65153.0551
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanolME112484104856C195746.26210.1256
4-Nitrophenol4-NitrophenolME112506980C008703.09140.0347
4-Oxocyclohexanecarboxylate-ME112507192730C037671.49143.0688
4-Oxoproline_14-Oxo-prolineME112508107541C018771.96130.0501
4-Oxoproline_24-Oxo-prolineME112509107541C018770.81130.0500
4-Phenethylphenol_1-ME11251080630C143406.54199.1102
4-Phenethylphenol_2-ME11251180630C1434011.66199.1117
4-Prenylresveratrol4-PrenylresveratrolME1125125281725C1028512.41297.1485
4-Pyridoxate4-Pyridoxic acidME1125136723C008475.15184.0602
4-Vinylcyclohexene-ME1125147499C193107.22109.1019
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_1DHAME112368445580C0642914.19329.2475
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_2DHAME112369445580C0642912.79329.2475
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1123709831416C1618511.11357.2805
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1123719831416C161859.18357.2801
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1123729831416C1618514.91357.2802
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1123739831416C1618510.21357.2780
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME1125151136C042941.47144.0484
5,6-Dihydrothymine_1DihydrothymineME11251693556C009060.99129.0659
5,6-Dihydrothymine_2DihydrothymineME11251793556C009062.50129.0662
5,6-DihydrouracilDihydrouracilME112518649C004291.34115.0507
5-Acetamidopentanoate_15-Acetamidovaleric acidME112519439903C030872.32160.0970
5-Acetamidopentanoate_25-Acetamidovaleric acidME112520439903C030875.92160.0971
5-Acetamidopentanoate_35-Acetamidovaleric acidME112521439903C030871.30160.0971
5alpha-Androstan-17beta-ol propionate-ME112522238386C1537315.31333.2789
5-Aminolevulinate_15-Amino-levulinic acidME112523137C004300.84132.0659
5-Aminolevulinate_25-Amino-levulinic acidME112524137C004302.10132.0657
5-exo-Hydroxy-1,2-campholide5-exo-Hydroxy-1,2-campholideME112525440138C038437.53185.1155
5-Guanidino-2-oxopentanoate2-OxoarginineME112526558C037711.22174.0876
5-Hydroxyindoleacetate_15-Hydroxyindoleacetic acidME1125271826C056356.93192.0658
5-Hydroxyindoleacetate_25-Hydroxyindoleacetic acidME1125281826C056357.09192.0658
5-Hydroxy-L-tryptophan_15-Hydroxy-tryptophanME112529439280C006433.87221.0920
5-Hydroxy-L-tryptophan_25-Hydroxy-tryptophanME112530439280C006432.40221.0921
5-Hydroxy-L-tryptophan_35-Hydroxy-tryptophanME112531439280C006435.57221.0918
5-Hydroxypentanoate5-Hydroxyvaleric acidME11253225945C028040.96119.0706
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME11253368759C058448.75255.0655
5-Methylthiopentanaldoxime5-MethylthiopentanaldoximeME11253425010757C172450.81148.0808
5-Nitro-ortho-anisidine2-Methoxy-5-nitroanilineME1125357447C194690.81169.0588
5-N-Methyloxaluric acid-ME112536443075C111171.18147.0409
5-O-Methyl-myo-inositol1D-5-O-Methyl-myo-inositolME112537439990C033656.98195.0851
5-Sulfosalicylate_15-Sulfosalicylic acidME1125387322C161993.93218.9947
5-Sulfosalicylate_25-Sulfosalicylic acidME1125397322C161992.28218.9955
5-Sulfosalicylate_35-Sulfosalicylic acidME1125407322C161994.31218.9950
5-Ureido-4-imidazole carboxylate_1-ME112541155C055156.67171.0497
5-Ureido-4-imidazole carboxylate_2-ME112542155C055150.97171.0515
6,8-Dimethyl-6,7,8,9-tetradehydroergoline-ME11254357339211C2045713.80238.1460
6,8-Dimethyl-6,7-didehydroergoline_1-ME11254457339187C2040916.17240.1621
6,8-Dimethyl-6,7-didehydroergoline_2-ME11254557339187C2040915.79240.1621
(6Z,9Z,12Z)-Octadecatrienoic acid_1gamma-Linolenic acidME1123745280933C0642612.07279.2321
(6Z,9Z,12Z)-Octadecatrienoic acid_2gamma-Linolenic acidME1123755280933C0642613.95279.2319
7,8-Diaminononanoate7,8-Diaminononanoic acidME112546652C010370.82189.1603
7-Chloroemodin7-ChloroemodinME112547442729C103116.26305.0220
8-DeoxylactucinDeoxylactucinME112548442196C093929.70261.1102
(8Z,11Z,14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME1123765280581C0324214.94307.2625
9,12,13-TriHOME_19,12,13-TriHOMEME1125499858729C1483310.34331.2484
9,12,13-TriHOME_29,12,13-TriHOMEME1125509858729C148339.77331.2483
(9Z)-Hexadecenoic acid_1Palmitoleic acidME112377445638C0836211.73255.2323
(9Z)-Hexadecenoic acid_2Palmitoleic acidME112378445638C0836214.38255.2324
(9Z)-Hexadecenoic acid_3Palmitoleic acidME112379445638C0836212.77255.2323
(9Z)-Hexadecenoic acid_4Palmitoleic acidME112380445638C0836212.35255.2322
(9Z)-Octadecenoic acidOleic acidME112381445639C0071215.75283.2637
AbacavirAbacavirME112551441300C076246.42287.1607
Abietate_1Abietic acidME11255210569C0608712.52303.2326
Abietate_2Abietic acidME11255310569C0608713.85303.2309
AcutumidineAcutumidineME112554442840C105650.86384.1209
Agroclavine_1AgroclavineME11255573484C0902314.62239.1538
Agroclavine_2AgroclavineME11255673484C0902314.99239.1534
Alantolactone_1AlantolactoneME11255772724C0928914.18233.1545
Alantolactone_2AlantolactoneME11255872724C0928912.51233.1535
Albafuran A-ME1125595281297C087328.57379.1919
AllantoateAllantoic acidME112560203C004990.74177.0612
AllantoinAllantoinME112561204C015510.91159.0512
Allidochlor-ME1125627157C1904311.71174.0678
alpha-Ergocryptine-ME112563134551C0754511.87576.3194
alpha-Erythroidinealpha-ErythroidineME112564441076C0653111.34274.1454
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol-ME112565231445C1502813.66304.1714
alpha-Ionone_1alpha-IononeME1125665282108C1228613.32193.1588
alpha-Ionone_2alpha-IononeME1125675282108C1228615.30193.1586
alpha-Ionone_3alpha-IononeME1125685282108C1228614.63193.1588
alpha-Methylstyrene_1-ME1125697407C143959.22119.0859
alpha-Methylstyrene_2-ME1125707407C1439511.36119.0859
alpha-Oxo-benzeneacetic acidPhenylglyoxylic acidME11257111915C021376.67151.0392
alpha-Ribazolealpha-RibazoleME112572160433C057755.89279.1335
alpha-Santoninalpha-SantoninME112573221071C0220613.81247.1318
alpha-Sinensal_1SinensalME1125745281534C0972912.84219.1744
alpha-Sinensal_2SinensalME1125755281534C0972915.92219.1744
Aminoimidazole ribotideAIRME112576161500C033730.86296.0654
AmmelineAmmelineME11257712583C087335.49128.0547
AngelicinAngelicinME11257810658C090603.67187.0400
(-)-Annonaine-ME112361160597C093391.46266.1156
AnthocyaninAnthocyaninME112579145858C155490.68208.0875
Anthopleurine-ME11258014844435C169945.60178.1063
Anthranilate2-Aminobenzoic acidME112581227C001087.39138.0551
ApigeninApigeninME1125825280443C014779.71271.0608
Arachidonate_1Arachidonic acidME112583444899C0021914.41305.2468
Arachidonate_2Arachidonic acidME112584444899C0021912.70305.2467
ArginineArginineME1125856322C000620.81175.1191
Arnebinol-ME1125865281558C0991714.19245.1536
Aromatic aldehyde_1BenzaldehydeME112587240C001935.40107.0497
Aromatic aldehyde_2BenzaldehydeME112588240C001933.37107.0494
Aspartame_1AspartameME112589134601C110456.40295.1298
Aspartame_2AspartameME112590134601C1104511.02295.1271
Bakkenolide A_1Bakkenolide AME112591442173C0935014.38235.1696
Bakkenolide A_2Bakkenolide AME112592442173C0935013.39235.1693
Bakkenolide A_3Bakkenolide AME112593442173C0935012.73235.1698
BeclomethasoneBeclomethasoneME11259420469C0684211.21409.1768
Bentazone-sodium-ME11259513124860C185946.86263.0460
Benz[a]acridine_1-ME1125969180C193371.22230.0956
Benz[a]acridine_2-ME1125979180C1933714.36230.0971
Benz[a]acridine_3-ME1125989180C193379.34230.0960
Benzimidazole1H-BenzimidazoleME1125995798C020090.88119.0589
BenzoateBenzoic acidME112600243C001803.37123.0444
BenzofuranBenzofuranME1126019223C145125.68119.0494
Benzotrichloride-ME1126027367C191662.30194.9510
Benzoyl phosphateBenzoyl phosphateME112603151426C062062.29203.0119
Benzyl 2-methyl-3-oxobutanoateBenzyl 2-methyl-3-oxobutanoateME112604440192C040006.27207.1022
Benzyl nicotinateBenzyl nicotinateME1126057191C128657.45214.0855
beta-Carbolinebeta-CarbolineME11260664961C201577.03169.0764
BetamethasoneBetamethasoneME1126079782C068486.37393.2088
Biochanin ABiochanin AME1126085280373C008148.83285.0769
BiotinBiotinME112609171548C001201.74245.0965
Biotin sulfoxideBiotin sulfoxideME11261083833C203860.81261.0885
Bis(chloromethyl) ether-ME11261110967C191580.14114.9725
BixinBixinME1126126376436C0858215.64395.2208
(+)-Bornane-2,5-dione_1Bornane-2,5-dioneME11236220218C030376.83167.1067
(+)-Bornane-2,5-dione_2Bornane-2,5-dioneME11236320218C0303712.48167.1070
(+)-Bornane-2,5-dione_3Bornane-2,5-dioneME11236420218C0303714.40167.1067
Botrydial_1BotrydialME112613185781C0962210.79311.1847
Botrydial_2BotrydialME112614185781C0962210.99311.1844
BuclizineBuclizineME1126156729C0777711.37433.2410
Bufadienolide_1-ME112616-C169219.88355.2621
Bufadienolide_2-ME112617-C169219.48355.2651
Buprenorphine_1BuprenorphineME112618644073C0800711.31468.3105
Buprenorphine_2BuprenorphineME112619644073C0800713.34468.3108
Buprenorphine_3BuprenorphineME112620644073C0800712.69468.3094
Butabarbital_1ButabarbitalME1126212479C078275.13213.1235
Butabarbital_2ButabarbitalME1126222479C078277.29213.1216
Butabarbital_3ButabarbitalME1126232479C0782712.52213.1232
Calcidiol25-Hydroxyvitamin D3ME1126245283731C0156116.38401.3432
Calcium glycerophosphate-ME112625-C129350.86210.9680
Calcium salicylate-ME112626517068C196001.35315.0181
Calystegin B2Calystegin B2ME112627443000C108512.85176.0923
Capillanol-ME1126285315669C1778310.18175.1118
CCCPCCCPME1126292603C111641.35205.0289
CilastatinCilastatinME1126306435415C0167514.78359.1644
Cinnamaldehyde_1CinnamaldehydeME112631637511C009039.81133.0650
Cinnamaldehyde_2CinnamaldehydeME112632637511C009037.23133.0649
Cinnamaldehyde_3CinnamaldehydeME112633637511C009032.67133.0658
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1126345459789C0658910.19189.0914
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1126355459789C0658910.29189.0916
ClopyralidClopyralidME11263615553C187790.93191.9624
Corticosterone_1CorticosteroneME1126375753C021409.39347.2232
Corticosterone_2CorticosteroneME1126385753C021409.93347.2234
Coumarin_1CoumarinME11263918327169C058516.82147.0444
Coumarin_2CoumarinME11264018327169C058517.54147.0444
CreatineCreatineME112641586C003001.01132.0770
Creatine-D3CreatineME112642--1.01135.0956
Crotanecine_1CrotanecineME112643394146C102841.93172.0970
Crotanecine_2CrotanecineME112644394146C102844.55172.0968
Cryptopleurine-ME11264592765C1058615.97378.2082
Cucurbic acid_1Cucurbic acidME1126465281159C0848213.54213.1468
Cucurbic acid_2Cucurbic acidME1126475281159C084829.09213.1474
Cyclohexane-1,3-dione_1Cyclohexane-1,3-dioneME11264810434C010662.42113.0601
Cyclohexane-1,3-dione_2Cyclohexane-1,3-dioneME11264910434C0106610.52113.0602
Cyclohexane-1,3-dione_3Cyclohexane-1,3-dioneME11265010434C010663.43113.0602
CyclohexylsulfamateCyclamic acidME1126517533C028246.54180.0703
CytidineCytidineME1126526175C004751.74244.0927
Cytosine_1CytosineME112653597C003805.07112.0510
Cytosine_2CytosineME112654597C003801.74112.0509
Cytosine_3CytosineME112655597C003802.29112.0510
Deazaflavin-ME1126565376058C018001.17214.0596
Debromoaplysiatoxin-ME1126572967C051488.50593.3317
Deethylatrazine6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamineME11265822563C065596.26188.0708
Dehydrospermidine-ME11265923657850C158531.17144.1478
Deisopropyldeethylatrazine-ME11266018831C065601.33146.0231
Dethiobiotin_1DethiobiotinME112661445027C019095.37215.1396
Dethiobiotin_2DethiobiotinME112662445027C019097.04215.1389
D-Galactose 6-sulfateGalactose 6-sulfateME112663439386C010672.35261.0283
D-GlucarateGlucaric acidME11266433037C008181.02211.0440
D-GlucoseGlucoseME1126655793C000316.66181.0691
Diacetylaminoazotoluene-ME1126666751C1738012.62310.1534
Dienestrol-ME112667667476C0809012.16267.1380
Diethylene glycol_1Diethylene glycolME1126698117C146891.69107.0710
Diethylene glycol_2Diethylene glycolME1126708117C146897.53107.0708
DiethylpropionDiethylpropionME1126717029C069545.16206.1522
Diethyl sulfate-ME1126686163C147067.18155.0365
Difenpiramide_1-ME112672100472C1772011.95289.1347
Difenpiramide_2-ME112673100472C177208.94289.1347
Dihydro-4,4-dimethyl-2,3-furandione_12-DehydropantolactoneME11267439C011253.89129.0552
Dihydro-4,4-dimethyl-2,3-furandione_22-DehydropantolactoneME11267539C011250.94129.0549
Dihydro-4,4-dimethyl-2,3-furandione_32-DehydropantolactoneME11267639C011251.69129.0527
Dimepiperate_1-ME11267791679C145716.32264.1421
Dimepiperate_2-ME11267891679C145716.57264.1425
DimethisteroneDimethisteroneME1126796607C076289.36341.2477
Dinitrochlorobenzene_1-ME1126806C143972.36202.9865
Dinitrochlorobenzene_2-ME1126816C143971.85202.9853
Diosgenin_1DiosgeninME11268299474C0889811.49415.3226
Diosgenin_2DiosgeninME11268399474C0889810.13415.3225
D-Lysopine_1-ME112684193187C040201.34219.1344
D-Lysopine_2-ME112685193187C040205.56219.1344
Dobutamine-ME11268636811C0696713.65302.1764
D-OctopineD-OctopineME112687108172C041372.14247.1394
DodecanamideDodecanamideME11268814256C1383111.21200.2011
Dodemorph-ME11268961899C1878614.55282.2787
DopamineDopamineME112690681C037584.70154.0866
D-Ribitol 5-phosphateD-Ribitol 5-phosphateME112691151104C010681.18233.0423
D-RiboseRiboseME1126925779C001211.57151.0618
(E)-4-(Trimethylammonio)but-2-enoate(E)-4-(Trimethylammonio)but-2-enoateME1123825462194C041141.17144.1023
Epothilone C-ME1126939891226C156949.64478.2614
epsilon-CaprolactamEpsilon-caprolactamME1126947768C065935.96114.0917
Ethanolamine phosphatePhosphoethanolamineME1126951015C003461.03142.0251
Ethephon-ME11269627982C183990.25144.9824
Etidronic acidEtidronic acidME1126973305C077361.87206.9798
EtodolacEtodolacME1126983308C0699112.41288.1604
Fagomine_1FagomineME11269972259C101441.33148.0969
Fagomine_2FagomineME11270072259C101441.99148.0968
FelbamateFelbamateME1127013331C075015.39239.1029
FenoprofenFenoprofenME1127023342C069978.02243.1011
FerimzoneFerimzoneME1127039013425C1857910.05255.1590
Ferricyanide_1-ME112704439210C003242.29212.9614
Ferricyanide_2-ME112705439210C003241.53212.9590
Fexaramine-ME1127065326713C156499.24497.2775
FexofenadineFexofenadineME1127073348C0699911.74502.2950
Fludrocortisone acetateFludrocortisone acetateME112708225609C081868.11423.2168
Furfural diethyl acetal_1-ME11270983553C142806.32171.0996
Furfural diethyl acetal_2-ME11271083553C1428012.26171.0997
Furfural diethyl acetal_3-ME11271183553C142807.88171.1017
Fusicoccin H-ME1127125281364C0909311.16483.2967
gamma-Coniceinegamma-ConiceineME112713442632C101385.43126.1282
gamma-Glutamyl-gamma-aminobutyraldehydegamma-Glutamyl-gamma-aminobutyraldehydeME11271423724544C157002.91217.1184
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME11271525200557C037381.38219.0971
gamma-L-Glutamyl-L-cysteinyl-beta-alanineHomoglutathioneME1127167098648C045443.03322.1065
GlutamineGlutamineME1127175961C000640.81147.0765
Glutarate_1Glutaric acidME112718743C004890.90133.0498
Glutarate_2Glutaric acidME112719743C004892.88133.0497
Glycocholate_1Glycocholic acidME11272010140C019219.22466.3173
Glycocholate_2Glycocholic acidME11272110140C019218.77466.3167
Glycyl-leucine_1Gly-LeuME11272292843C021551.36189.1233
Glycyl-leucine_2Gly-LeuME11272392843C021555.69189.1233
Glycyl-leucine_3Gly-LeuME11272492843C021555.33189.1235
Glycyl-leucine_4Gly-LeuME11272592843C021551.48189.1234
GV 150013X-ME1127265311147C150969.87535.2710
GymnodimineGymnodimineME11272711649137C2002512.09508.3403
Heteropyrithiamine1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]pyridiniumME112728439786C026917.71202.1228
HexadecasphinganineC16 SphinganineME112729656816C1391510.60274.2741
HexylamineHexylamineME1127308102C083065.22102.1283
Himbacine-ME1127316436265C1059814.39346.2742
HippurateHippuric acidME112732464C015866.67180.0656
HistamineHistamineME112733774C003880.77112.0875
Hoechst 33342-ME1127341464C111897.53453.2414
Homostachydrine(S)-HomostachydrineME112735441447C082831.91158.1178
Imazaquin-ME11273654739C0507611.88312.1344
Indole_1IndoleME112737798C004635.40118.0656
Indole_2IndoleME112738798C004636.27118.0659
Indole_3IndoleME112739798C0046314.39118.0655
Indole-3-acetaldehyde_1IndoleacetaldehydeME112741800C006375.60160.0760
Indole-3-acetaldehyde_2IndoleacetaldehydeME112742800C006376.27160.0761
Indole-3-acetate_1Indoleacetic acidME112743802C009548.47176.0709
Indole-3-acetate_2Indoleacetic acidME112744802C009545.58176.0709
Indole_4IndoleME112740798C004636.67118.0656
Indoleamine-ME112745230280C018191.01133.0741
IndolelactateIndolelactic acidME11274692904C020437.88206.0813
IndospicineIndospicineME112747108010C082885.20174.1238
Inulicin-ME112748442263C0948310.88309.1690
Ipazine-ME11274915950C191039.48244.1311
Isoquinoline_1IsoquinolineME1127508405C063237.87130.0657
Isoquinoline_2IsoquinolineME1127518405C063239.16130.0656
Isoquinoline_3IsoquinolineME1127528405C063236.27130.0649
Isoquinoline_4IsoquinolineME1127538405C063235.76130.0655
IsovalerylcarnitineCAR 4:0;3MeME1127546426851C208266.75246.1698
Karwinaphthol BKarwinaphthol BME112755442522C0994212.61289.1419
KetoprofenKetoprofenME1127563825C0171611.02255.1031
L-2,4-Diaminobutanoate2,4-Diaminobutyric acidME112757134490C032830.91119.0834
L-2-Aminoadipate_1alpha-Aminoadipic acidME11275892136C009561.03162.0761
L-2-Aminoadipate_2alpha-Aminoadipic acidME11275992136C009561.91162.0760
L-Adrenaline_1EpinephrineME1127605816C007885.93184.0973
L-Adrenaline_2EpinephrineME1127615816C007886.72184.0971
L-ArginineArginineME1127626322C000626.95175.1170
L-Asparagine_1AsparagineME1127636267C001521.34133.0611
L-Asparagine_2AsparagineME1127646267C001520.81133.0610
L-Aspartate 4-semialdehydeAspartate-semialdehydeME112765439235C004411.27118.0512
Latia luciferinLatia luciferinME1127665280505C0229312.52237.1848
L-CarnitineCarnitineME112767288C003181.07162.1126
L-Citrulline_1CitrullineME1127689750C003271.30176.1030
L-Citrulline_2CitrullineME1127699750C003270.89176.1030
L-Cysteate_1Cysteic acidME1127707140381C005061.64170.0125
L-Cysteate_2Cysteic acidME1127717140381C005061.38170.0125
LemobilineLemobilineME112772442917C1070510.90244.1328
Leukotriene A4_1LTA4ME1127735280383C0090910.05319.2261
Leukotriene A4_2LTA4ME1127745280383C0090911.75319.2252
LevetiracetamLevetiracetamME1127755284583C078415.83171.1133
L-Glutamate_1Glutamic acidME11277633032C000256.95148.0621
L-Glutamate_2Glutamic acidME11277733032C000250.87148.0605
L-Glutamate_3Glutamic acidME11277833032C000251.20148.0606
L-HistidineHistidineME1127796274C001350.81156.0770
L-Homocysteic acidHomocysteic acidME112780177491C165112.30184.0285
Lichenin_1LicheninME112781439241C004780.85163.0600
Lichenin_2LicheninME112782439241C004783.12163.0613
L-Iduronate 2-sulfate_1L-Iduronate 2-sulfateME112783439915C031262.38275.0066
L-Iduronate 2-sulfate_2L-Iduronate 2-sulfateME112784439915C031261.36275.0084
Linoleate_1Linoleic acidME1127855280450C0159514.71281.2489
Linoleate_2Linoleic acidME1127865280450C0159514.61281.2473
Linoleate_3Linoleic acidME1127875280450C0159512.29281.2479
Linoleate_4Linoleic acidME1127885280450C0159511.59281.2475
L-KynurenineKynurenineME112789161166C003285.48209.0921
L-Leucine_1LeucineME1127906106C001232.72132.1022
L-Leucine_2LeucineME1127916106C001232.41132.1022
L-LysineLysineME1127925962C000470.70147.1129
L-MethionineMethionineME1127936137C000731.57150.0585
L-Methionine S-oxide_1Methionine sulfoxideME112794158980C029898.45166.0524
L-Methionine S-oxide_2Methionine sulfoxideME112795158980C029890.89166.0533
L-Methionine S-oxide_3Methionine sulfoxideME112796158980C029891.57166.0536
L-Octanoylcarnitine_1CAR 8:0ME11279711953814C028389.01288.2168
L-Octanoylcarnitine_2CAR 8:0ME11279811953814C028387.61288.2187
L-Olivosyl-oleandolide_1L-Olivosyl-oleandolideME112799443565C119918.97517.3006
L-Olivosyl-oleandolide_2L-Olivosyl-oleandolideME112800443565C119919.86517.3002
L-Olivosyl-oleandolide_3L-Olivosyl-oleandolideME112801443565C1199110.27517.3010
L-OrnithineOrnithineME1128026262C000770.70133.0974
LovastatinLovastatinME11280353232C070749.25405.2647
L-PalmitoylcarnitineCAR 16:0ME11280411953816C0299013.86400.3417
L-PhenylalaninePhenylalanineME1128056140C000795.40166.0866
L-Pipecolate_1Pipecolic acidME112806439227C004081.30130.0866
L-Pipecolate_2Pipecolic acidME112807439227C004083.05130.0866
L-RhamnoseRhamnoseME11280825310C005070.95165.0758
L-Serine_1SerineME1128095951C000650.81106.0503
L-Serine_2SerineME1128105951C000651.18106.0504
L-Threonine_1ThreonineME1128116288C001881.05120.0660
L-Threonine_2ThreonineME1128126288C001880.82120.0660
L-TryptophanTryptophanME1128136305C000786.26205.0980
L-Valine_1ValineME1128146287C001831.26118.0868
L-Valine_2ValineME1128156287C001830.90118.0867
LycodineLycodineME1128165462443C098760.94243.1838
Lythramine_1LythramineME112817442864C106048.96480.2763
Lythramine_2LythramineME112818442864C106049.89480.2766
MaculosinCyclo(Pro-Tyr)ME112819119404C106056.33261.1237
MagnoshininMagnoshininME112820135783C1065811.38415.2128
Mandelonitrile2-Hydroxy-2-phenylacetonitrileME11282110758C005617.42134.0603
MannitolMannitolME1128226251C003923.37183.0849
Mansonone C-ME11282321742C1037111.79229.1220
Mebenil-ME11282423466C189131.32212.1052
MelamineMelamineME1128257955C087373.27127.0732
Mercury(2+)-ME11282626623C007030.83202.9778
MetalaxylMetalaxylME11282742586C109477.19280.1536
MethohexitalMethohexitalME1128289034C078446.70263.1389
MethomylMethomylME1128295353758C111966.27163.0522
Methyl 2-diazoacetamidohexonateMethyl 2-diazoacetamidohexonateME112830439447C012236.40215.1257
Methyl acetyl ricinoleate-ME1128315282107C1228013.78355.2838
Methyleugenol_1MethyleugenolME1128337127C1045411.20179.1072
Methyleugenol_2MethyleugenolME1128347127C104549.91179.1067
Methylimidazoleacetic acid_1Methylimidazoleacetic acidME11283575810C058281.62141.0660
Methylimidazoleacetic acid_2Methylimidazoleacetic acidME11283675810C058281.48141.0661
Methyl methanesulfonateMethyl methanesulfonateME1128324156C191810.68111.0106
Metipranolol_1MetipranololME11283731477C079159.06310.2006
Metipranolol_2MetipranololME11283831477C079158.69310.2008
MyriocinMyriocinME1128396438394C199149.42402.2862
N1-Methyl-2-pyridone-5-carboxamide_1N1-Methyl-2-pyridone-5-carboxamideME11284569698C058425.13153.0659
N1-Methyl-2-pyridone-5-carboxamide_2N1-Methyl-2-pyridone-5-carboxamideME11284669698C058422.53153.0639
N-(3,4-Dichlorophenyl)-malonamate-ME112840176947C042051.97247.9858
N5-Phenyl-L-glutamine_1-ME11284718603770C208435.26223.1061
N5-Phenyl-L-glutamine_2-ME11284818603770C208436.14223.1080
N6-Acetyl-N6-hydroxy-L-lysineN(6)-Acetyl-N(6)-hydroxy-lysineME112851128888C039556.27205.1175
N6-(delta2-Isopentenyl)-adenine_1N6-IsopentenyladenineME11284992180C040834.77204.1234
N6-(delta2-Isopentenyl)-adenine_2N6-IsopentenyladenineME11285092180C040834.11204.1235
N6-Hydroxy-L-lysineN(6)-Hydroxy-lysineME112852439370C010281.07163.1097
N(6)-[(Indol-3-yl)acetyl]-L-lysineN(6)-[(Indol-3-yl)acetyl]-lysineME112841161240C042117.10304.1668
N6-Methyl-L-lysineN(6)-MethyllysineME112853164795C027280.81161.1285
N-Acetyl-D-fucosamineN-Acetyl-D-fucosamineME11285411954186C154806.26206.1006
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME112855439917C031377.83247.1083
N-Acetyl-L-glutamate 5-semialdehydeN-Acetyl-glutamate 5-semialdehydeME112856192878C012501.24174.0759
N-Acetyl-L-histidineN-AcetylhistidineME11285775619C029971.21198.0878
N-Acetyl-L-leucine_1N-AcetylleucineME11285875619C027106.91174.1130
N-Acetyl-L-leucine_2N-AcetylleucineME11285975619C027107.16174.1130
N-Acetyl-L-leucine_3N-AcetylleucineME11286075619C027105.16174.1128
N-Acetyl-L-leucine_4N-AcetylleucineME11286175619C027102.89174.1129
N-Acetyl-L-leucine_5N-AcetylleucineME11286275619C027103.47174.1127
N-Acetyl-L-leucine_6N-AcetylleucineME11286375619C027101.92174.1128
N-Acetyl-L-phenylalanine_1N-AcetylphenylalanineME11286474839C035197.62208.0971
N-Acetyl-L-phenylalanine_2N-AcetylphenylalanineME11286574839C035197.46208.0974
N-AcetylmethionineN-AcetylmethionineME112866448580C027126.07192.0689
N-Acetylornithine_1N-AcetylornithineME112867439232C004371.09175.1077
N-Acetylornithine_2N-AcetylornithineME112868439232C004372.87175.1077
N-Amidino-L-glutamate_1alpha-Guanidinoglutaric acidME112869135313C031401.97190.0820
N-Amidino-L-glutamate_2alpha-Guanidinoglutaric acidME112870135313C031406.26190.0834
N-CarbamoylputrescineN-CarbamoylputrescineME112871502C004362.71132.1126
N-CyclohexylformamideN-CyclohexylformamideME11287213017C115195.38128.1075
N-Cyclopropylammeline-ME1128736321196C141487.43168.0866
N-Dimethyl-2-aminoethylphosphonate_12-Dimethylaminoethylphosphonic acidME11287497588C056801.76154.0615
N-Dimethyl-2-aminoethylphosphonate_22-Dimethylaminoethylphosphonic acidME11287597588C056805.55154.0614
N-EthylglycocyamineN-EthylglycocyamineME112876439826C028526.26208.1161
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine-ME112877597195C198721.79167.0932
N-Hydroxy-L-valineN-Hydroxy-valineME11287822859864C203131.01134.0812
Nicotianamine(R,S,S)-NicotianamineME1128799882882C0532411.85304.1496
NicotinamideNiacinamideME112880936C001531.78123.0557
NicotinateNicotinic acidME112881938C002531.54124.0401
Nitrilacarb-ME1128829570637C189540.87198.1235
N-Methylhistamine1-MethylhistamineME112883-C051270.81126.1028
N-MethylpelletierineMethylisopelletierineME11288486786C061845.31156.1385
N-Monomethyl-2-aminoethylphosphonate-ME112885281241C056792.08140.0472
N,N'-Diethylthiourea-ME1128432735009C194001.01133.0800
N,N'-Diphenyl-p-phenylenediamine-ME1128446319C1450113.02261.1382
Nona-2,6-dienal_1-ME112886643731C084999.37139.1118
Nona-2,6-dienal_2-ME112887643731C084998.86139.1118
Nona-2,6-dienal_3-ME112888643731C0849914.61139.1119
NordazepamNordazepamME1128892997C074864.37271.0652
N(pi)-Methyl-L-histidine3-MethylhistidineME11284264969C011520.81170.0925
Oblongolide_1OblongolideME112890176630C0951914.41221.1536
Oblongolide_2OblongolideME112891176630C0951913.08221.1533
Oblongolide_3OblongolideME112892176630C0951910.07221.1535
O-ButanoylcarnitineCAR 4:0ME112893213144C028626.11232.1550
Octanoic acidCaprylic acidME112894379C064237.22145.1226
OctylamineOctylamineME1128958143C017406.50130.1591
O-Decanoyl-L-carnitineCAR 10:0ME11289611953821C0329910.20316.2491
O-MethylptelefoloniumO-MethylptelefoloniumME112897148759C1073212.41317.1605
O-PropanoylcarnitineCAR 3:0ME112898188824C030175.50218.1393
Otonecine_1OtonecineME1128995281740C103561.73186.1124
Otonecine_2OtonecineME1129005281740C103563.65186.1127
Otonecine_3OtonecineME1129015281740C103567.07186.1126
PaederosidePaederosideME112902442432C097957.82447.0941
PantetheinePantetheineME112903479C0083111.73279.1360
PantothenatePantothenic acidME112904988C008646.71220.1162
p-Benzoquinone_1QuinoneME1129054650C004721.23109.0291
p-Benzoquinone_2QuinoneME1129064650C004721.97109.0291
Peganine_1-ME11290772610C1073311.21189.1036
Peganine_2-ME11290872610C107335.59189.1025
Pentachloroethane-ME1129096419C194960.81200.8597
PhenacetinPhenacetinME1129104754C075915.10180.1023
Phendimetrazine_1PhendimetrazineME11291130487C079049.78192.1385
Phendimetrazine_2PhendimetrazineME11291230487C079046.01192.1382
PhenmetrazinePhenmetrazineME1129134762C074325.71178.1229
Phensuximide_1PhensuximideME1129146839C074379.16190.0867
Phensuximide_2PhensuximideME1129156839C074379.98190.0871
Phensuximide_3PhensuximideME1129166839C074375.40190.0865
Phenylethyl alcohol_12-PhenylethanolME1129176054C058539.20123.0810
Phenylethyl alcohol_22-PhenylethanolME1129186054C058535.27123.0810
PhosphodimethylethanolamineN,N-Dimethylethanolamine phosphateME112919151438C1348211.59170.0564
PhthalatePhthalic acidME1129201017C016061.97167.0339
Phytuberin_1PhytuberinME112921442387C0970911.35295.1906
Phytuberin_2PhytuberinME112922442387C0970910.92295.1900
PimelatePimelic acidME112923385C026565.60161.0797
PirbuterolPirbuterolME1129244845C078075.24241.1554
Portulacaxanthin IIIPortulacaxanthin IIIME1129255281214C085661.57269.0760
Precocene IIPrecocene IIME11292612565C0901812.71221.1168
Pregnenolone acetate_1-ME1129272723722C146588.93359.2590
Pregnenolone acetate_2-ME1129282723722C146589.36359.2585
PrinomidePrinomideME11292960352C1095811.36268.1095
Proclavaminic acidProclavaminic acidME112930194953C066581.62203.1024
ProlineProlineME112931145742C001480.96116.0711
Promegestone_1PromegestoneME11293236709C1420812.44327.2308
Promegestone_2PromegestoneME11293336709C1420813.84327.2326
PropofolPropofolME1129344943C0752312.98179.1431
Prostaglandin B1PGB1ME1129355280388C0095910.91337.2355
Prostaglandin H2_1PGH2ME112936445049C004279.20353.2307
Prostaglandin H2_2PGH2ME112937445049C004278.55353.2327
Pseudopelletierinepsi-PelletierineME11293811096C108656.38154.1230
Pulcherriminic acidPulcherriminic acidME1129393083664C205150.89257.1478
Pyrene-4,5-dione-ME112940160814C182512.29233.0592
Pyridoxal_1PyridoxalME1129411050C002508.93168.0656
Pyridoxal_2PyridoxalME1129421050C002500.86168.0655
Pyridoxal_3PyridoxalME1129431050C002503.61168.0636
Pyridoxal_4PyridoxalME1129441050C002502.02168.0655
Pyridoxamine_1PyridoxamineME1129451052C005345.40169.0952
Pyridoxamine_2PyridoxamineME1129461052C005345.19169.0973
Pyrimethanil-ME11294791650C1118012.13200.1192
Quinoxaline-2-carboxylic acid-ME11294896695C186245.10175.0482
(R)-2,3-Dihydroxypropane-1-sulfonate(2R)-3-sulfopropanediolME11238349852441C196751.42157.0173
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_1-ME1123845459971C045469.16191.0901
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate_2-ME1123855459971C045466.26191.0899
Rehmaionoside C-ME11294911740990C174527.46389.2164
RetinalRetinalME112950638015C0037613.42285.2208
Retinoate_1Retinoic acidME112951444795C0077712.05301.2159
Retinoate_2Retinoic acidME112952444795C0077710.03301.2178
Retinoate_3Retinoic acidME112953444795C0077710.17301.2173
Retinoate_4Retinoic acidME112954444795C0077710.99301.2175
Retinoate_5Retinoic acidME112955444795C0077711.65301.2177
RhodanineRhodanineME1129561201546C072805.18133.9746
RiboflavinRiboflavinME112957493570C002556.62377.1451
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1(S)-1-Piperideine-6-carboxylic acidME11238624771808C004501.00128.0710
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2(S)-1-Piperideine-6-carboxylic acidME11238724771808C004502.23128.0711
(S)-2-Hydroxypropylphosphonate-ME11238825244355C064521.34141.0310
Saccharin sodium anhydrous-ME112958656582C122841.34205.9874
S-Allyl-L-cysteineS-AllylcysteineME1129599793905C167593.12162.0584
Sannamycin A_1-ME112960156086C177109.47390.2709
Sannamycin A_2-ME112961156086C1771010.01390.2713
(S)-ATPA_1(S)-ATPAME112389447407C137335.88229.1182
(S)-ATPA_2(S)-ATPAME112390447407C137331.66229.1183
Schizandrin C-ME112962443027C1089314.19385.1664
Sebacic acidSebacic acidME1129635192C082770.84203.1273
SerotoninSerotoninME1129645202C007805.60177.1026
(S)-MalateMalic acidME112391222656C001492.34135.0305
S-Methyl-L-methionine-ME112965145692C0317212.14165.0799
Sodium chlorate-ME112966516902C187650.76106.9511
SpermidineSpermidineME1129671102C003150.67146.1655
SpermineSpermineME1129681103C007500.70203.2233
SphinganineSphinganineME11296991486C0083612.38302.3043
Sphingosine_1SphingosineME1129705280335C0031912.06300.2899
Sphingosine 1-phosphateSphingosine 1-phosphateME1129725283560C0612411.14380.2562
Sphingosine_2SphingosineME1129715280335C0031913.73300.2899
SR95531-ME112973107896C1379611.95288.1347
StreptobiosamineStreptobiosamineME11297420056682C076558.07338.1447
Succinate_1Succinic acidME1129751110C000420.90119.0343
Succinate_2Succinic acidME1129761110C000422.38119.0345
Succinic anhydride_1Succinic anhydrideME1129777922C195240.90101.0238
Succinic anhydride_2Succinic anhydrideME1129787922C195242.38101.0239
SulcatoneSulcatoneME1129799862C072877.22127.1122
Taurine_1TaurineME1129801123C002450.82126.0222
Taurine_2TaurineME1129811123C002458.99126.0218
Taurocholate_1Taurocholic acidME1129826675C051228.94516.2975
Taurocholate_2Taurocholic acidME1129836675C051229.86516.2975
Taurodeoxycholate_1Taurodeoxycholic acidME1129842733768C0546311.51500.3050
Taurodeoxycholate_2Taurodeoxycholic acidME1129852733768C0546312.77500.3058
Taxa-4(20),11(12)-dien-5alpha-yl acetate_1-ME112986443486C1189614.53331.2629
Taxa-4(20),11(12)-dien-5alpha-yl acetate_2-ME112987443486C1189614.76331.2628
Taxa-4(20),11(12)-dien-5alpha-yl acetate_3-ME112988443486C1189613.05331.2627
TerbufosTerbufosME11298925670C186936.28289.0508
Terbutaline_1TerbutalineME1129905403C071299.23226.1444
Terbutaline_2TerbutalineME1129915403C071298.20226.1447
Terpendole K-ME11299210098083C2055211.76518.2905
TetrahydropteridineTetrahydropteridineME112993156C056500.96137.0809
Tetralin_1TetralinME1129948404C141142.72133.0997
Tetralin_2TetralinME1129958404C141142.42133.0998
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME112996440159C039011.48148.0431
THTA2-Tetrahydrothiopheneacetic acidME112997443065C110724.96147.0478
THTCTetrahydrothiophene-2-carboxylic acidME112998443066C110742.30133.0335
ThymidineThymidineME1129995789C002145.46243.0981
Thymine_1ThymineME1130001135C001783.40127.0505
Thymine_2ThymineME1130011135C001785.46127.0505
TimololTimololME11300233624C071418.11317.1633
TolmetinTolmetinME1130035509C071490.87258.1107
Tolmetin sodium-ME11300423665411C023280.90280.0931
Tolylacetonitrile-ME113005-C025966.26132.0815
Toxyl angelate_1Toxyl angelateME11300611953921C0898112.29301.1432
Toxyl angelate_2Toxyl angelateME11300711953921C089818.94301.1430
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[...-ME113008-C1949011.73291.1364
trans-Cinnamate_1trans-Cinnamic acidME113009444539C004238.45149.0599
trans-Cinnamate_2trans-Cinnamic acidME113010444539C0042312.10149.0598
TremetoneTremetoneME11301178673C0899211.24203.1066
Tris(butoxyethyl)phosphate-ME1130126540C1444612.25399.2489
Trp-P-1_1-ME1130135284474C1930612.52212.1199
Trp-P-1_2-ME1130145284474C193067.29212.1183
TussilagineTussilagineME113015185071C104118.38200.1278
Tyramine_1TyramineME1130165610C004835.59138.0917
Tyramine_2TyramineME1130175610C004835.91138.0918
TyrosineTyrosineME1130186057C000823.37182.0813
Ubenimex-ME11301972172C0073214.51309.1828
Uracil_1UracilME1130201174C001064.39113.0350
Uracil_2UracilME1130211174C001061.53113.0350
Uracil_3UracilME1130221174C001062.88113.0351
UrateUric acidME1130231175C003661.93169.0358
Uridine_1UridineME1130246029C002992.89245.0767
Uridine_2UridineME1130256029C002991.59245.0770
Urocanate_1Urocanic acidME1130261549103C007851.75139.0504
Urocanate_2Urocanic acidME1130271549103C007852.95139.0505
Urocanate_3Urocanic acidME1130281549103C007857.43139.0519
Urocanate_4Urocanic acidME1130291549103C007852.07139.0503
Virol B-ME11303010753985C1999411.45263.2002
Vulgaxanthin-I_1Vulgaxanthin-IME1130315281217C0856810.61340.1154
Vulgaxanthin-I_2Vulgaxanthin-IME1130325281217C0856810.22340.1148
WyeroneWyeroneME113033643733C084658.60259.0969
XanomelineXanomelineME11303460809C1176713.65282.1629
XylobioseXylobioseME113035-C0163011.02283.1009
ZearalenoneZearalenoneME1130365281576C099818.87319.1551
Zeatintrans-ZeatinME113037449093C003715.50220.1179
ZingeroneZingeroneME11303831211C1749711.95195.1021
Zinnimidine_1ZinnimidineME113039442878C1062613.04262.1431
Zinnimidine_2ZinnimidineME113040442878C1062610.74262.1436


Analysis: NEGATIVE ION MODE/Peak Height

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-Desacetyltaxuyunnanin C-ME1130745460449C155389.87463.2709
10E,12E-tetradecadiene-4,6-diynoic acid-ME1130755312705-11.25217.1220
10-fluoro-capric acid_1-ME1130769542-11.09191.1434
10-fluoro-capric acid_2-ME1130779542-15.48191.1439
10-fluoro-capric acid_3-ME1130789542-15.16191.1425
10-fluoro-capric acid_4-ME1130799542-8.34191.1437
10-oxo-nonadecanoic acid-ME1130805312916-14.45313.2735
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluo...-ME113081228786C146646.53437.2353
11-Chloro-8E,10E-undecadien-1-ol11-Chloro-8e,10e-undecadien-1-olME11308244256516-5.98203.1177
11H-Benz[bc]aceanthrylene-ME113083164558C193350.84241.1026
1,2,3-Trihydroxybenzene1,2,3-TrihydroxybenzeneME1130711057C011080.83127.0394
1,2,6-Hexanetriol-ME1130727823C203345.71135.1021
14'-apo-beta-Carotenal14'-apo-beta-CarotenalME1130845280992C0673414.53311.2367
16-bromo-9E-hexadecenoic acid-ME1130855312946-8.48333.1429
1,8-Dinitropyrene-ME11307339185C144232.25293.0540
1'-Acetoxyeugenol acetate_11'-Acetoxyeugenol acetateME1130864484222C1042710.54265.1057
1'-Acetoxyeugenol acetate_21'-Acetoxyeugenol acetateME1130874484222C104277.07265.1053
1-Aminocyclopropane-1-carboxylate1-Aminocyclopropanecarboxylic acidME113088535C012341.57102.0556
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol-ME11308925200474C0129812.50221.1250
1-Hydroxy-2-methyl-2-butenyl 4-diphosphate-ME1130905281976C118110.82263.0088
1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine-ME1130913983C1390312.82482.3592
1-Phenylethylamine-ME1130927408C024555.60122.0969
1-Pyrroline-2-carboxylate1-Pyrroline-2-carboxylic acidME113093440046C035641.96114.0555
1-Tridecene-3,5,7,9,11-pentayne1-Tridecene-3,5,7,9,11-pentayneME113094441552C084646.27163.0523
2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran...-ME113097255266C150568.88327.1410
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_12,2-Dimethyl-8-prenylchromene 6-carboxylic acidME113098441962C090039.21273.1493
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid_22,2-Dimethyl-8-prenylchromene 6-carboxylic acidME113099441962C090038.38273.1492
2,3,5-Trihydroxytoluene2,3,5-TrihydroxytolueneME11310013026C033382.06141.0546
2,3,6-Trihydroxypyridine2,3,6-TrihydroxypyridineME113101440020C034581.20128.0347
2,3-DimethylmaleateDimethyl maleateME1131025459894C009220.83145.0497
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile-ME1131033003768C150843.60283.1225
2-(3'-Methylthio)propylmalic acid2-(3-Methylthiopropyl)malic acidME11309524883455C172141.67223.0633
2,4,5-Trichloro-2,5-cyclohexadiene-1-ol-ME11310462C065981.32198.9461
2,4,6-Trichloro-4'-biphenylol-ME113105105036C141890.96272.9636
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11310656927717C199725.25247.1287
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11310756927717C199725.67247.1284
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyra...-ME11310856927717C199722.08247.1287
2,4-DPDichlorpropME1131098427C110201.33234.9908
2,5-Dichloro-4-oxohex-2-enedioate2,5-Dichloro-4-oxohex-2-enedioateME11311011966252C128350.75226.9515
2,5-Dioxopentanoate-ME11311121872870C004331.67131.0343
2-(6'-Methylthio)hexylmalic acid-ME11309644237240C172261.46265.1113
2-Aceto-2-hydroxybutanoate2-AcetolactateME11311221C006590.90147.0656
2-Amino-9,10-epoxy-8-oxodecanoic acid2-Amino-9,10-epoxy-8-oxodecanoic acidME113113443587C120275.57216.1233
2-Amino-9H-pyrido[2,3-b]indole-ME11311462805C191863.37184.0864
2-Aminoadenosine2-AminoadenosineME11311572200C009397.17283.1157
2-Aminomuconate2-Aminomuconic acidME11311620849110C022206.99158.0460
2-Chloro-cis,cis-muconate-ME1131179543209C035721.34176.9960
2E,4Z-Heptadien-1-ol-ME11311811355460-6.24113.0967
2-Ethylhexyl phthalate_1Monoethylhexyl phthalic acidME113119-C033438.93279.1582
2-Ethylhexyl phthalate_2Monoethylhexyl phthalic acidME113120-C0334312.12279.1597
2-Ethylhexyl phthalate_3Monoethylhexyl phthalic acidME113121-C0334313.22279.1598
2-Furoate2-Furoic acidME1131226919C015460.92113.0238
2-Hydroxycyclohexan-1-one2-Hydroxycyclohexan-1-oneME11312310785C011476.66115.0759
2-Hydroxyethylphosphonate2-Hydroxyethylphosphonic acidME11312489954C064511.30127.0158
2-Hydroxymethylclavam-ME1131253050259C173570.83144.0656
2-Naphthylamine_12-AminonaphthaleneME1131267057C022276.26144.0816
2-Naphthylamine_22-AminonaphthaleneME1131277057C022276.72144.0812
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galacto...-ME11312856936283-11.88571.2985
2-Oxoglutaramate2-Keto-glutaramic acidME11312948C009401.20146.0449
2-Oxosuberate-ME113130146903C165896.27189.0742
2R-aminoheptanoic acid_12R-Aminoheptanoic acidME1131315312964-5.66146.1179
2R-aminoheptanoic acid_22R-Aminoheptanoic acidME1131325312964-1.86146.1176
2R-aminoheptanoic acid_32R-Aminoheptanoic acidME1131335312964-1.50146.1178
2-Thiophenesulfonamide-ME11313472881C147640.30163.9838
3-(2-Hydroxyphenyl)propanoate3-(2-Hydroxyphenyl)propanoic acidME1131356930705C0119811.95167.0706
3,3'-Dimethylbisphenol A-ME1131366620C1433911.09257.1540
3,4-Dihydroxyphenylethyleneglycol_13,4-DihydroxyphenylglycolME11313791528C055765.51171.0647
3,4-Dihydroxyphenylethyleneglycol_23,4-DihydroxyphenylglycolME11313891528C055763.04171.0634
3,4-Methylenedioxymethamphetamine_13,4-MethylenedioxymethamphetamineME1131391615C075777.14194.1159
3,4-Methylenedioxymethamphetamine_23,4-MethylenedioxymethamphetamineME1131401615C075775.39194.1177
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_1-ME11314114656044-12.90177.1639
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_2-ME11314214656044-14.36177.1641
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_3-ME11314314656044-7.45177.1641
3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_4-ME11314414656044-11.48177.1643
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_1-ME113145439472C012929.49407.2798
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_2-ME113146439472C0129210.03407.2800
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_3-ME113147439472C012929.13407.2794
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_4-ME113148439472C012929.80407.2799
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate_5-ME113149439472C012928.86407.2799
3-amino-octanoic acid_13-Aminooctanoic acidME113150295606-3.08160.1335
3-amino-octanoic acid_23-Aminooctanoic acidME113151295606-6.67160.1337
(3-Arylcarbonyl)-alanine_1-ME113046412786C034506.99194.0812
(3-Arylcarbonyl)-alanine_2-ME113047412786C0345010.06194.0815
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furano...-ME11315253665C192050.78216.9230
3-Chloro-D-alanine_13-Chloro-D-alanineME113153439771C026340.68124.0148
3-Chloro-D-alanine_23-Chloro-D-alanineME113154439771C026345.01124.0153
3-Chloro-D-alanine_33-Chloro-D-alanineME113155439771C026341.37124.0153
3-Dehydroecdysone_13-DehydroecdysoneME1131565460083C0251310.08463.3041
3-Dehydroecdysone_23-DehydroecdysoneME1131575460083C0251310.91463.3040
3-Dehydroshikimate3-DehydroshikimateME113158439774C026371.96173.0438
3-Deoxyvitamin D33-Deoxyvitamin D3ME11315924779628-16.95369.3512
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_1-ME113160251872C150579.84373.2743
3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate_2-ME113161251872C150579.36373.2743
3-Hydroxyanthranilate3-Hydroxyanthranilic acidME11316286C006325.13154.0502
3-Hydroxy-L-glutamate3-Hydroxyglutamic acidME113163439897C030663.11164.0541
3-Ketosphingosine3-KetosphingosineME1131649839212C0612111.28298.2735
3-Methyl-2-oxobutanoic acidKetoisovaleric acidME11316549C001410.88117.0552
3-Methyleneoxindole_13-MethyleneoxindoleME113166150946C027966.29146.0601
3-Methyleneoxindole_23-MethyleneoxindoleME113167150946C027968.36146.0600
3-Methyleneoxindole_33-MethyleneoxindoleME113168150946C027967.43146.0598
3-Methylguanine_13-MethylguanineME11316976292C022305.40166.0718
3-Methylguanine_23-MethylguanineME11317076292C022302.69166.0730
3-O-alpha-Mycarosylerythronolide B3-O-alpha-Mycarosylerythronolide BME113171441108C0663011.88547.3469
3-Oxochola-1,4-dien-24-oic Acid_1-ME1131725283991-9.50371.2576
3-Oxochola-1,4-dien-24-oic Acid_2-ME1131735283991-9.10371.2579
3-Oxochola-1,4-dien-24-oic Acid_3-ME1131745283991-10.67371.2581
3-Sulfocatechol3-SulfocatecholME1131759543247C063361.88191.0000
3-Sulfomuconate-ME1131769543213C066752.32222.9906
3-Sulfopyruvate_13-Sulfopyruvic acidME113177440717C055281.37168.9815
3-Sulfopyruvate_23-Sulfopyruvic acidME113178440717C055281.94168.9787
3-tert-Butyl-5-methylcatechol_13-tert-Butyl-5-methylcatecholME11317966095C0392910.06181.1224
3-tert-Butyl-5-methylcatechol_23-tert-Butyl-5-methylcatecholME11318066095C0392914.37181.1224
4,10-undecadiynal-ME1131825283360-9.79163.1119
4,6'-Epoxyorotiniflavan-4-ol-ME11318344257141-11.36437.1948
4,7-dioxo-octanoic acid4,7-Dioxo-octanoic acidME113184244084-8.20173.0827
4-Acetamidobutanoate_14-Acetamidobutanoic acidME1131856991994C029464.55146.0813
4-Acetamidobutanoate_24-Acetamidobutanoic acidME1131866991994C029461.29146.0814
4-Amino-2-hydroxylamino-6-nitrotoluene_1-ME1131879543061C1640312.27184.0733
4-Amino-2-hydroxylamino-6-nitrotoluene_2-ME1131889543061C1640311.86184.0734
4-Aminobiphenyl4-AminobiphenylME1131897102C1099812.26170.0968
4-Aminobutanoategamma-Aminobutyric acidME113190119C003340.88104.0712
4-Cumylphenol4-CumylphenolME11319111742C1425812.70213.1276
4-Dodecylphenol_14-DodecylphenolME11319266030C1424514.61263.2368
4-Dodecylphenol_24-DodecylphenolME11319366030C1424513.79263.2365
4-Fluorocyclohexadiene-cis,cis-1,2-diol_1-ME11319411829464C164835.39131.0495
4-Fluorocyclohexadiene-cis,cis-1,2-diol_2-ME11319511829464C164838.04131.0496
4-Guanidinobutanal_14-GuanidinobutanalME113196559C026471.73130.0978
4-Guanidinobutanal_24-GuanidinobutanalME113197559C026474.95130.0977
4-Guanidinobutanoate_14-Guanidinobutanoic acidME113198500C010356.72146.0934
4-Guanidinobutanoate_24-Guanidinobutanoic acidME113199500C010351.72146.0925
4-Hydroxy-3-nitrosobenzamide4-Hydroxy-3-nitrosobenzamideME113200443631C121142.29167.0467
4-Hydroxy-4-methylglutamate(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acidME11320123377630C060341.00178.0711
4-Hydroxybutanoic acid_14-Hydroxybutyric acidME11320210413C009892.51105.0551
4-Hydroxybutanoic acid_24-Hydroxybutyric acidME11320310413C009892.28105.0552
4-Hydroxybutanoic acid_34-Hydroxybutyric acidME11320410413C009891.90105.0550
4-Hydroxyphenylacetate4-Hydroxyphenyl acetateME113205127C006427.65153.0552
4-Ketocyclophosphamide4-KetocyclophosphamideME11320633676C076446.68275.0133
4'-Methoxychalcone-ME113207641818-0.81239.1066
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanolME113181104856C195746.26210.1255
4-Nitrophenol4-NitrophenolME113208980C008703.09140.0346
4-Oxoproline_14-Oxo-prolineME113209107541C018771.96130.0501
4-Oxoproline_24-Oxo-prolineME113210107541C018770.81130.0500
4-Phenethylphenol-ME11321180630C143406.54199.1102
4-Prenylresveratrol4-PrenylresveratrolME1132125281725C1028512.41297.1485
4-Pyridoxate4-Pyridoxic acidME1132136723C008475.15184.0602
4-Vinylcyclohexene-ME1132147499C193107.22109.1019
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_1DHAME113048445580C0642914.19329.2475
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid_2DHAME113049445580C0642912.77329.2474
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1130509831416C1618511.09357.2793
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1130519831416C1618510.21357.2782
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1130529831416C161859.16357.2771
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl...-ME1130539831416C1618514.88357.2778
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME1132151136C042941.46144.0484
5,6-Dihydrothymine_1DihydrothymineME11321693556C009060.99129.0659
5,6-Dihydrothymine_2DihydrothymineME11321793556C009062.52129.0662
5,6-DihydrouracilDihydrouracilME113218649C004291.34115.0507
5,7,9,11,13-tetradecapentaenoic acid_1-ME1132195312410-11.58219.1380
5,7,9,11,13-tetradecapentaenoic acid_2-ME1132205312410-12.45219.1378
5,7,9,11,13-tetradecapentaenoic acid_3-ME1132215312410-14.08219.1383
5-Acetamidopentanoate_15-Acetamidovaleric acidME113222439903C030872.31160.0970
5-Acetamidopentanoate_25-Acetamidovaleric acidME113223439903C030875.92160.0970
5-Acetamidopentanoate_35-Acetamidovaleric acidME113224439903C030871.30160.0971
5alpha-Androstan-17beta-ol propionate-ME113225238386C1537315.32333.2789
5-Aminolevulinate_15-Amino-levulinic acidME113226137C004300.85132.0659
5-Aminolevulinate_25-Amino-levulinic acidME113227137C004302.06132.0657
5-Aminolevulinate_35-Amino-levulinic acidME113228137C004302.72132.0638
5-exo-Hydroxy-1,2-campholide5-exo-Hydroxy-1,2-campholideME113229440138C038437.53185.1154
5-Guanidino-2-oxopentanoate2-OxoarginineME113230558C037711.22174.0876
5-Hydroxyindoleacetate_15-Hydroxyindoleacetic acidME1132311826C056356.81192.0657
5-Hydroxyindoleacetate_25-Hydroxyindoleacetic acidME1132321826C056357.09192.0658
5-Hydroxy-L-tryptophan_15-Hydroxy-tryptophanME113233439280C006433.87221.0920
5-Hydroxy-L-tryptophan_25-Hydroxy-tryptophanME113234439280C006432.40221.0921
5-Hydroxy-L-tryptophan_35-Hydroxy-tryptophanME113235439280C006435.57221.0918
5-Hydroxypentanoate_15-Hydroxyvaleric acidME11323625945C028046.26119.0722
5-Hydroxypentanoate_25-Hydroxyvaleric acidME11323725945C028040.96119.0705
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME11323868759C058448.75255.0654
5-Methylthiopentanaldoxime5-MethylthiopentanaldoximeME11323925010757C172450.81148.0808
5-Nitro-ortho-anisidine2-Methoxy-5-nitroanilineME1132407447C194690.81169.0589
5-N-Methyloxaluric acid-ME113241443075C111171.18147.0409
5-O-Methyl-myo-inositol1D-5-O-Methyl-myo-inositolME113242439990C033656.99195.0852
5S-HETE di-endoperoxide5S-HETE di-endoperoxideME11324352921873-13.57403.2334
5-Sulfosalicylate_15-Sulfosalicylic acidME1132447322C161994.31218.9951
5-Sulfosalicylate_25-Sulfosalicylic acidME1132457322C161993.95218.9948
5-Sulfosalicylate_35-Sulfosalicylic acidME1132467322C161992.28218.9957
5-Ureido-4-imidazole carboxylate_1-ME113247155C055156.67171.0497
5-Ureido-4-imidazole carboxylate_2-ME113248155C055150.97171.0515
6,8-Dimethyl-6,7,8,9-tetradehydroergoline-ME11324957339211C2045713.80238.1460
6,8-Dimethyl-6,7-didehydroergoline_1-ME11325057339187C2040916.17240.1621
6,8-Dimethyl-6,7-didehydroergoline_2-ME11325157339187C2040915.76240.1623
(6Z,9Z,12Z)-Octadecatrienoic acid_1gamma-Linolenic acidME1130545280933C0642612.12279.2320
(6Z,9Z,12Z)-Octadecatrienoic acid_2gamma-Linolenic acidME1130555280933C0642612.01279.2321
(6Z,9Z,12Z)-Octadecatrienoic acid_3gamma-Linolenic acidME1130565280933C0642613.95279.2319
7,8-Diaminononanoate7,8-Diaminononanoic acidME113252652C010370.82189.1602
7-Chloroemodin7-ChloroemodinME113253442729C103116.27305.0221
7-oxo-11E,13-Tetradecadienoic acid_1-ME11325444256504-12.31239.1644
7-oxo-11E,13-Tetradecadienoic acid_2-ME11325544256504-10.06239.1644
8-DeoxylactucinDeoxylactucinME113256442196C093929.71261.1102
(8Z,11Z,14Z)-Icosatrienoic acidDihomo-gamma-linolenic acidME1130575280581C0324214.93307.2627
9,12,13-TriHOME_19,12,13-TriHOMEME1132579858729C1483310.34331.2484
9,12,13-TriHOME_29,12,13-TriHOMEME1132589858729C148339.77331.2483
9,12,15-Octadecatrien-1-ol-ME1132595367327-16.48265.2528
9,12-Hexadecadienylcarnitine-ME113260--13.12424.3416
9-amino-nonanoic acid9-Aminononanoic acidME113261136877-5.27174.1487
(9Z)-Hexadecenoic acid_1Palmitoleic acidME113058445638C0836211.73255.2322
(9Z)-Hexadecenoic acid_2Palmitoleic acidME113059445638C0836214.37255.2323
(9Z)-Hexadecenoic acid_3Palmitoleic acidME113060445638C0836212.77255.2323
(9Z)-Hexadecenoic acid_4Palmitoleic acidME113061445638C0836212.36255.2322
(9Z)-Octadecenoic acidOleic acidME113062445639C0071215.75283.2640
AbacavirAbacavirME113262441300C076246.42287.1607
Abietate_1Abietic acidME11326310569C0608713.85303.2315
Abietate_2Abietic acidME11326410569C0608712.50303.2319
AcutumidineAcutumidineME113265442840C105650.81384.1204
Agroclavine_1AgroclavineME11326673484C0902314.57239.1538
Agroclavine_2AgroclavineME11326773484C0902314.76239.1535
Alantolactone_1AlantolactoneME11326872724C0928912.53233.1536
Alantolactone_2AlantolactoneME11326972724C0928914.19233.1548
Albafuran A-ME1132705281297C087328.56379.1919
AllantoateAllantoic acidME113271203C004990.75177.0612
AllantoinAllantoinME113272204C015510.91159.0512
Allidochlor_1-ME1132737157C1904311.72174.0678
Allidochlor_2-ME1132747157C1904312.77174.0679
alpha-Ergocryptine-ME113275134551C0754511.87576.3192
alpha-Erythroidinealpha-ErythroidineME113276441076C0653111.34274.1451
alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol-ME113277231445C1502813.67304.1714
alpha-Ionone_1alpha-IononeME1132785282108C1228614.62193.1588
alpha-Ionone_2alpha-IononeME1132795282108C1228615.33193.1586
alpha-Methylstyrene_1-ME1132807407C143959.22119.0859
alpha-Methylstyrene_2-ME1132817407C1439511.36119.0860
alpha-Oxo-benzeneacetic acidPhenylglyoxylic acidME11328211915C021376.67151.0393
alpha-Ribazolealpha-RibazoleME113283160433C057755.89279.1336
alpha-Santoninalpha-SantoninME113284221071C0220613.81247.1318
alpha-Sinensal_1SinensalME1132855281534C0972912.83219.1744
alpha-Sinensal_2SinensalME1132865281534C0972915.93219.1743
Aminoimidazole ribotideAIRME113287161500C033730.86296.0654
AmmelineAmmelineME11328812583C087335.49128.0547
Anandamide (18:3, n-6)gamma-Linolenoyl-EAME1132895283445-14.61322.2742
(-)-Annonaine-ME113041160597C093391.46266.1156
Anthopleurine-ME11329014844435C169945.60178.1063
Anthranilate2-Aminobenzoic acidME113291227C001087.39138.0552
ApigeninApigeninME1132925280443C014779.71271.0608
Arachidonate_1Arachidonic acidME113293444899C0021914.39305.2470
Arachidonate_2Arachidonic acidME113294444899C0021912.71305.2470
Arnebinol-ME1132955281558C0991714.19245.1537
Aromatic aldehyde_1BenzaldehydeME113296240C001935.40107.0497
Aromatic aldehyde_2BenzaldehydeME113297240C001933.37107.0494
Aspartame_1AspartameME113298134601C110456.40295.1294
Aspartame_2AspartameME113299134601C1104511.02295.1273
Bakkenolide A_1Bakkenolide AME113300442173C0935014.37235.1695
Bakkenolide A_2Bakkenolide AME113301442173C0935012.73235.1697
Bakkenolide A_3Bakkenolide AME113302442173C0935014.60235.1695
BatrachotoxinBatrachotoxinME1133036324647C1375011.94539.3135
Bentazone-sodium-ME11330413124860C185946.86263.0459
Benz[a]acridine_1-ME1133059180C193371.22230.0957
Benz[a]acridine_2-ME1133069180C1933714.34230.0971
Benz[a]acridine_3-ME1133079180C193379.33230.0959
Benzimidazole1H-BenzimidazoleME1133085798C020090.88119.0589
BenzoateBenzoic acidME113309243C001803.37123.0445
BenzofuranBenzofuranME1133109223C145125.68119.0494
Benzotrichloride-ME1133117367C191662.29194.9511
Benzoyl phosphateBenzoyl phosphateME113312151426C062062.29203.0120
Benzyl 2-methyl-3-oxobutanoateBenzyl 2-methyl-3-oxobutanoateME113313440192C040006.27207.1023
Benzyl nicotinateBenzyl nicotinateME1133147191C128657.46214.0855
beta-Carbolinebeta-CarbolineME11331564961C201577.03169.0764
BetamethasoneBetamethasoneME1133169782C068486.37393.2088
Biochanin ABiochanin AME1133175280373C008148.82285.0769
BiotinBiotinME113318171548C001201.74245.0964
Bis(chloromethyl) ether-ME11331910967C191580.14114.9726
Bixin_1BixinME1133206376436C0858215.63395.2208
Bixin_2BixinME1133216376436C0858215.88395.2208
(+)-Bornane-2,5-dione_1Bornane-2,5-dioneME11304320218C030376.83167.1067
(+)-Bornane-2,5-dione_2Bornane-2,5-dioneME11304420218C0303714.39167.1066
(+)-Bornane-2,5-dione_3Bornane-2,5-dioneME11304520218C0303712.48167.1070
BotrydialBotrydialME113322185781C0962210.79311.1846
BuclizineBuclizineME1133236729C0777711.36433.2413
Bufadienolide-ME113324-C169219.87355.2635
Buprenorphine_1BuprenorphineME113325644073C0800711.32468.3100
Buprenorphine_2BuprenorphineME113326644073C0800713.33468.3109
Buprenorphine_3BuprenorphineME113327644073C0800712.71468.3092
Butabarbital_1ButabarbitalME1133282479C078275.13213.1235
Butabarbital_2ButabarbitalME1133292479C0782712.51213.1233
Calcium glycerophosphate-ME113330-C129350.86210.9677
Calystegin B2Calystegin B2ME113331443000C108512.85176.0924
Capillanol-ME1133325315669C1778310.18175.1118
CCCPCCCPME1133332603C111641.35205.0289
Cholesterol sulfateCholesterol sulfateME11333465076C180438.80467.3210
Cinnamaldehyde_1CinnamaldehydeME113335637511C009039.81133.0650
Cinnamaldehyde_2CinnamaldehydeME113336637511C009032.72133.0658
Cinnamaldehyde_3CinnamaldehydeME113337637511C009037.23133.0649
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_1(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1133385459789C0658910.21189.0916
cis-2,3-Dihydro-2,3-dihydroxybiphenyl_2(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diolME1133395459789C0658910.09189.0914
ClopyralidClopyralidME11334015553C187790.93191.9624
CodeinoneCodeinoneME1133415459910C0617112.43298.1447
Corticosterone_1CorticosteroneME1133425753C021409.33347.2225
Corticosterone_2CorticosteroneME1133435753C021409.89347.2232
Coumarin_1CoumarinME11334418327169C058513.53147.0444
Coumarin_2CoumarinME11334518327169C058517.53147.0444
Coumestrol 3-O-glucoside-ME11334644257528-7.13431.0961
CreatineCreatineME113347586C003001.01132.0770
Crotanecine_1CrotanecineME113348394146C102841.92172.0969
Crotanecine_2CrotanecineME113349394146C102844.55172.0968
Cucurbic acid_1Cucurbic acidME1133505281159C0848213.54213.1470
Cucurbic acid_2Cucurbic acidME1133515281159C084829.22213.1480
Cyclohexane-1,3-dione_1Cyclohexane-1,3-dioneME11335210434C010662.42113.0602
Cyclohexane-1,3-dione_2Cyclohexane-1,3-dioneME11335310434C0106610.52113.0602
Cyclohexane-1,3-dione_3Cyclohexane-1,3-dioneME11335410434C010663.42113.0601
CyclohexylsulfamateCyclamic acidME1133557533C028246.54180.0704
CytidineCytidineME1133566175C004751.74244.0927
Cytosine_1CytosineME113357597C003801.73112.0509
Cytosine_2CytosineME113358597C003802.29112.0511
Deazaflavin-ME1133595376058C018001.18214.0596
Debromoaplysiatoxin-ME1133602967C051488.50593.3316
DecosideDecosideME113361441854C0886011.44547.2876
Deethylatrazine6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamineME11336222563C065596.26188.0709
Dehydrospermidine-ME11336323657850C158531.17144.1478
Deisopropyldeethylatrazine-ME11336418831C065601.33146.0231
Dethiobiotin_1DethiobiotinME113365445027C019095.35215.1396
Dethiobiotin_2DethiobiotinME113366445027C019097.04215.1389
D-Galactose 6-sulfateGalactose 6-sulfateME113367439386C010672.35261.0282
D-GlucarateGlucaric acidME11336833037C008181.01211.0440
D-GlucoseGlucoseME1133695793C000316.67181.0691
Diacetylaminoazotoluene-ME1133706751C1738012.61310.1534
Dienestrol_1-ME113371667476C0809011.59267.1399
Dienestrol_2-ME113372667476C0809012.16267.1380
Diethylene glycol_1Diethylene glycolME1133738117C146891.69107.0710
Diethylene glycol_2Diethylene glycolME1133748117C146897.53107.0708
DiethylpropionDiethylpropionME1133757029C069545.16206.1520
Difenpiramide_1-ME113376100472C1772011.94289.1349
Difenpiramide_2-ME113377100472C177208.94289.1346
Dihydro-4,4-dimethyl-2,3-furandione_12-DehydropantolactoneME11337839C011253.88129.0553
Dihydro-4,4-dimethyl-2,3-furandione_22-DehydropantolactoneME11337939C011250.94129.0548
Dihydro-4,4-dimethyl-2,3-furandione_32-DehydropantolactoneME11338039C011251.69129.0527
Dimepiperate-ME11338191679C145716.32264.1422
DimethisteroneDimethisteroneME1133826607C076289.36341.2477
Dinitrochlorobenzene_1-ME1133836C143972.32202.9854
Dinitrochlorobenzene_2-ME1133846C143971.87202.9852
Dinitrochlorobenzene_3-ME1133856C143971.47202.9873
Diosgenin_1DiosgeninME11338699474C0889811.48415.3225
Diosgenin_2DiosgeninME11338799474C0889810.13415.3225
D-LysopineD-LysopineME113388193187C040201.34219.1344
Dobutamine-ME11338936811C0696713.65302.1763
D-OctopineD-OctopineME113390108172C041372.14247.1394
DodecanamideDodecanamideME11339114256C1383111.20200.2010
Dodemorph-ME11339261899C1878614.54282.2789
DopamineDopamineME113393681C037584.69154.0865
D-Ribitol 5-phosphateD-Ribitol 5-phosphateME113394151104C010681.18233.0420
D-RiboseRiboseME1133955779C001211.57151.0619
(E)-4-(Trimethylammonio)but-2-enoate(E)-4-(Trimethylammonio)but-2-enoateME1130635462194C041141.17144.1022
Epothilone C-ME1133969891226C156949.52478.2617
Ethephon-ME11339727982C183990.26144.9824
Etidronic acidEtidronic acidME1133983305C077361.89206.9799
EtodolacEtodolacME1133993308C0699112.42288.1604
Fagomine_1FagomineME11340072259C101441.33148.0970
Fagomine_2FagomineME11340172259C101441.99148.0968
FelbamateFelbamateME1134023331C075015.37239.1028
FenoprofenFenoprofenME1134033342C069978.02243.1012
Ferricyanide_1-ME113404439210C003242.28212.9614
Ferricyanide_2-ME113405439210C003241.53212.9590
FexofenadineFexofenadineME1134063348C0699911.73502.2929
Fludrocortisone acetateFludrocortisone acetateME113407225609C081868.11423.2169
Furfural diethyl acetal_1-ME11340883553C142806.32171.0996
Furfural diethyl acetal_2-ME11340983553C1428012.27171.0998
Furfural diethyl acetal_3-ME11341083553C142807.88171.1018
Fusicoccin H_1-ME1134115281364C0909311.15483.2964
Fusicoccin H_2-ME1134125281364C090939.73483.2975
gamma-Coniceinegamma-ConiceineME113413442632C101385.43126.1282
gamma-Glutamyl-gamma-aminobutyraldehydegamma-Glutamyl-gamma-aminobutyraldehydeME11341423724544C157002.87217.1186
gamma-L-Glutamyl-D-alaninegamma-L-Glutamyl-D-alanineME11341525200557C037381.39219.0969
gamma-L-Glutamyl-L-cysteinyl-beta-alanineHomoglutathioneME1134167098648C045443.03322.1064
Glutarate_1Glutaric acidME113417743C004892.88133.0497
Glutarate_2Glutaric acidME113418743C004890.90133.0498
Glycocholate_1Glycocholic acidME11341910140C019219.23466.3173
Glycocholate_2Glycocholic acidME11342010140C019218.75466.3166
Glycyl-leucine_1Gly-LeuME11342192843C021551.57189.1233
Glycyl-leucine_2Gly-LeuME11342292843C021551.39189.1233
Glycyl-leucine_3Gly-LeuME11342392843C021555.59189.1235
GV 150013X-ME1134245311147C150969.87535.2708
Gymnodimine_1GymnodimineME11342511649137C2002512.09508.3401
Gymnodimine_2GymnodimineME11342611649137C2002513.33508.3401
Heneicosanedioic acid_1Heneicosanedioic acidME1134279543668-14.51357.2999
Heneicosanedioic acid_2Heneicosanedioic acidME1134289543668-14.70357.2999
hexadecanedioic acid mono-L-carnitine esterCAR 16:2ME113429566787-10.21430.3162
HexadecasphinganineC16 SphinganineME113430656816C1391510.60274.2741
HexylamineHexylamineME1134318102C083065.22102.1283
Himbacine-ME1134326436265C1059814.38346.2741
HippurateHippuric acidME113433464C015866.67180.0656
HistamineHistamineME113434774C003880.76112.0875
Hoechst 33342-ME1134351464C111897.53453.2417
Homostachydrine(S)-HomostachydrineME113436441447C082831.90158.1177
Imazaquin-ME11343754739C0507611.86312.1343
Indole_1IndoleME113438798C004635.40118.0655
Indole_2IndoleME113439798C004636.27118.0658
Indole_3IndoleME113440798C0046314.45118.0655
Indole-3-acetaldehyde_1IndoleacetaldehydeME113442800C006375.60160.0760
Indole-3-acetaldehyde_2IndoleacetaldehydeME113443800C006376.27160.0762
Indole-3-acetate_1Indoleacetic acidME113444802C009548.47176.0709
Indole-3-acetate_2Indoleacetic acidME113445802C009545.56176.0709
Indole_4IndoleME113441798C004636.67118.0656
Indoleamine-ME113446230280C018191.01133.0741
IndolelactateIndolelactic acidME11344792904C020437.89206.0810
IndospicineIndospicineME113448108010C082885.20174.1238
Ipazine-ME11344915950C191039.48244.1310
IsodomedinIsodomedinME113450442045C091158.57393.2252
Isoquinoline_1IsoquinolineME1134518405C063239.16130.0655
Isoquinoline_2IsoquinolineME1134528405C063236.26130.0650
Isoquinoline_3IsoquinolineME1134538405C063235.76130.0656
IsovalerylcarnitineCAR 4:0;3MeME1134546426851C208266.74246.1697
(-)-Jolkinol A-ME11304242608246-7.02481.2602
Karwinaphthol BKarwinaphthol BME113455442522C0994212.61289.1420
KetoprofenKetoprofenME1134563825C0171611.02255.1031
L-2,4-Diaminobutanoate_12,4-Diaminobutyric acidME113457134490C032830.91119.0835
L-2,4-Diaminobutanoate_22,4-Diaminobutyric acidME113458134490C032831.25119.0835
L-2-Aminoadipate_1alpha-Aminoadipic acidME11345992136C009561.03162.0762
L-2-Aminoadipate_2alpha-Aminoadipic acidME11346092136C009561.91162.0760
L-ArginineArginineME1134616322C000620.81175.1192
L-Asparagine_1AsparagineME1134626267C001521.34133.0611
L-Asparagine_2AsparagineME1134636267C001520.81133.0610
L-Aspartate 4-semialdehydeAspartate-semialdehydeME113464439235C004411.26118.0513
Latia luciferinLatia luciferinME1134655280505C0229312.53237.1847
L-CarnitineCarnitineME113466288C003181.07162.1127
L-Citrulline_1CitrullineME1134679750C003271.30176.1030
L-Citrulline_2CitrullineME1134689750C003270.89176.1030
L-CysteateCysteic acidME1134697140381C005061.38170.0125
LemobilineLemobilineME113470442917C1070510.91244.1327
Leukotriene A4_1LTA4ME1134715280383C0090910.04319.2264
Leukotriene A4_2LTA4ME1134725280383C0090911.76319.2255
LevetiracetamLevetiracetamME1134735284583C078415.83171.1133
L-Glutamate_1Glutamic acidME11347433032C000256.95148.0621
L-Glutamate_2Glutamic acidME11347533032C000250.87148.0605
L-Glutamate_3Glutamic acidME11347633032C000251.20148.0607
L-GlutamineGlutamineME1134775961C000640.81147.0765
L-HistidineHistidineME1134786274C001350.81156.0770
L-Homocysteic acidHomocysteic acidME113479177491C165112.30184.0285
Lichenin_1LicheninME113480439241C004780.85163.0600
Lichenin_2LicheninME113481439241C004783.11163.0611
L-Iduronate 2-sulfate_1L-Iduronate 2-sulfateME113482439915C031262.37275.0069
L-Iduronate 2-sulfate_2L-Iduronate 2-sulfateME113483439915C031261.36275.0083
Linoleamide_1LinoleamideME1134846435901-13.74280.2629
Linoleamide_2LinoleamideME1134856435901-11.28280.2630
Linoleate_1Linoleic acidME1134865280450C0159514.65281.2478
Linoleate_2Linoleic acidME1134875280450C0159512.29281.2477
Linoleate_3Linoleic acidME1134885280450C0159511.59281.2475
L-KynurenineKynurenineME113489161166C003285.48209.0922
L-Leucine_1LeucineME1134906106C001232.72132.1022
L-Leucine_2LeucineME1134916106C001232.41132.1022
L-LysineLysineME1134925962C000470.70147.1128
L-MethionineMethionineME1134936137C000731.57150.0586
L-Methionine S-oxide_1Methionine sulfoxideME113494158980C029898.45166.0525
L-Methionine S-oxide_2Methionine sulfoxideME113495158980C029890.88166.0533
L-Methionine S-oxide_3Methionine sulfoxideME113496158980C029891.57166.0539
L-OctanoylcarnitineCAR 8:0ME11349711953814C028389.01288.2171
L-Olivosyl-oleandolide_1L-Olivosyl-oleandolideME113498443565C119919.04517.3014
L-Olivosyl-oleandolide_2L-Olivosyl-oleandolideME113499443565C119919.86517.3009
L-OrnithineOrnithineME1135006262C000770.70133.0974
LovastatinLovastatinME11350153232C070749.24405.2647
L-PalmitoylcarnitineCAR 16:0ME11350211953816C0299013.86400.3417
L-PhenylalaninePhenylalanineME1135036140C000795.39166.0866
L-Pipecolate_1Pipecolic acidME113504439227C004081.32130.0866
L-Pipecolate_2Pipecolic acidME113505439227C004083.04130.0866
L-ProlineProlineME113506145742C001480.96116.0711
L-SerineSerineME1135075951C000650.81106.0503
L-Threonine_1ThreonineME1135086288C001881.07120.0660
L-Threonine_2ThreonineME1135096288C001880.82120.0660
L-TryptophanTryptophanME1135106305C000786.27205.0980
L-TyrosineTyrosineME1135116057C000823.37182.0814
L-Valine_1ValineME1135126287C001831.26118.0867
L-Valine_2ValineME1135136287C001830.91118.0867
LycodineLycodineME1135145462443C098760.94243.1838
Lythramine_1LythramineME113515442864C106049.88480.2768
Lythramine_2LythramineME113516442864C106048.96480.2764
MaculosinCyclo(Pro-Tyr)ME113517119404C106056.32261.1235
MagnoshininMagnoshininME113518135783C1065811.36415.2127
Mandelonitrile2-Hydroxy-2-phenylacetonitrileME11351910758C005617.42134.0603
MannitolMannitolME1135206251C003923.36183.0849
Mansonone C-ME11352121742C1037111.81229.1221
Mebenil-ME11352223466C189131.37212.1052
Mercury(2+)-ME11352326623C007030.79202.9784
MetalaxylMetalaxylME11352442586C109477.18280.1536
MethohexitalMethohexitalME1135259034C078446.70263.1390
Methyl 2-diazoacetamidohexonateMethyl 2-diazoacetamidohexonateME113526439447C012236.40215.1257
Methyl acetyl ricinoleate-ME1135275282107C1228013.78355.2838
Methylimidazoleacetic acid_1Methylimidazoleacetic acidME11352975810C058281.59141.0661
Methylimidazoleacetic acid_2Methylimidazoleacetic acidME11353075810C058281.07141.0660
Methylimidazoleacetic acid_3Methylimidazoleacetic acidME11353175810C058281.49141.0661
Methyl methanesulfonateMethyl methanesulfonateME1135284156C191810.68111.0105
Metipranolol_1MetipranololME11353231477C079159.06310.2020
Metipranolol_2MetipranololME11353331477C079158.69310.2013
MG(16:0/0:0/0:0)[rac]MG 16:0/0:0/0:0ME113534--14.45331.2849
MyriocinMyriocinME1135356438394C199149.42402.2862
N1-Methyl-2-pyridone-5-carboxamide_1N1-Methyl-2-pyridone-5-carboxamideME11354169698C058425.13153.0660
N1-Methyl-2-pyridone-5-carboxamide_2N1-Methyl-2-pyridone-5-carboxamideME11354269698C058422.53153.0639
N-(3,4-Dichlorophenyl)-malonamate-ME113536176947C042051.96247.9859
N5-Phenyl-L-glutamine_1-ME11354318603770C208435.26223.1063
N5-Phenyl-L-glutamine_2-ME11354418603770C208436.14223.1079
N6-Acetyl-N6-hydroxy-L-lysineN(6)-Acetyl-N(6)-hydroxy-lysineME113547128888C039556.27205.1176
N6-(delta2-Isopentenyl)-adenine_1N6-IsopentenyladenineME11354592180C040834.76204.1234
N6-(delta2-Isopentenyl)-adenine_2N6-IsopentenyladenineME11354692180C040834.16204.1235
N(6)-[(Indol-3-yl)acetyl]-L-lysineN(6)-[(Indol-3-yl)acetyl]-lysineME113537161240C042117.09304.1667
N6-Methyl-L-lysineN(6)-MethyllysineME113548164795C027280.81161.1285
N-Acetyl-D-fucosamineN-Acetyl-D-fucosamineME11354911954186C154806.27206.1007
N-Acetyl-D-tryptophanN-Acetyl-D-tryptophanME113550439917C031377.83247.1084
N-Acetyl-L-glutamate 5-semialdehydeN-Acetyl-glutamate 5-semialdehydeME113551192878C012501.24174.0759
N-Acetyl-L-histidineN-AcetylhistidineME11355275619C029971.21198.0879
N-Acetyl-L-leucine_1N-AcetylleucineME11355375619C027106.91174.1130
N-Acetyl-L-leucine_2N-AcetylleucineME11355475619C027107.13174.1130
N-Acetyl-L-leucine_3N-AcetylleucineME11355575619C027105.16174.1127
N-Acetyl-L-leucine_4N-AcetylleucineME11355675619C027102.88174.1129
N-Acetyl-L-leucine_5N-AcetylleucineME11355775619C027103.46174.1127
N-Acetyl-L-leucine_6N-AcetylleucineME11355875619C027101.95174.1128
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME11355974839C035197.47208.0966
N-AcetylmethionineN-AcetylmethionineME113560448580C027126.07192.0690
N-Acetylornithine_1N-AcetylornithineME113561439232C004372.87175.1078
N-Acetylornithine_2N-AcetylornithineME113562439232C004371.09175.1077
N-Amidino-L-glutamate_1alpha-Guanidinoglutaric acidME113563135313C031401.97190.0822
N-Amidino-L-glutamate_2alpha-Guanidinoglutaric acidME113564135313C031406.26190.0835
N-Carbamoylputrescine_1N-CarbamoylputrescineME113565502C004362.71132.1127
N-Carbamoylputrescine_2N-CarbamoylputrescineME113566502C004362.60132.1128
N-CyclohexylformamideN-CyclohexylformamideME11356713017C115195.43128.1075
N-Cyclopropylammeline-ME1135686321196C141487.43168.0866
N-Dimethyl-2-aminoethylphosphonate_12-Dimethylaminoethylphosphonic acidME11356997588C056801.75154.0615
N-Dimethyl-2-aminoethylphosphonate_22-Dimethylaminoethylphosphonic acidME11357097588C056805.55154.0614
N-EthylglycocyamineN-EthylglycocyamineME113571439826C028526.26208.1161
N-Formimino-L-glutamateFormiminoglutamic acidME113572439233C004391.08175.0714
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine-ME113573597195C198721.79167.0931
N-Hydroxy-L-valineN-Hydroxy-valineME11357422859864C203131.01134.0812
Nicotianamine(R,S,S)-NicotianamineME1135759882882C0532411.85304.1495
NicotinamideNiacinamideME113576936C001531.78123.0557
NicotinateNicotinic acidME113577938C002531.54124.0401
Nitrilacarb-ME1135789570637C189540.87198.1236
N-linoleoyl taurineN-Linoleoyl taurineME11357952922081-6.37388.2529
N-Methylhistamine1-MethylhistamineME113580-C051270.81126.1028
N-MethylpelletierineMethylisopelletierineME11358186786C061845.31156.1386
N-Monomethyl-2-aminoethylphosphonate-ME113582281241C056792.08140.0472
N,N'-Diethylthiourea-ME1135392735009C194001.01133.0800
N,N'-Diphenyl-p-phenylenediamine-ME1135406319C1450113.02261.1383
N-oleoyl glutamic acid_1N-Oleoyl glutamic acidME1135836913738-9.35412.3049
N-oleoyl glutamic acid_2N-Oleoyl glutamic acidME1135846913738-11.60412.3076
Nona-2,6-dienal_1-ME113585643731C084999.37139.1118
Nona-2,6-dienal_2-ME113586643731C084998.88139.1118
Nona-2,6-dienal_3-ME113587643731C0849914.67139.1118
NordazepamNordazepamME1135882997C074864.39271.0652
N-palmitoyl serineN-Palmitoyl serineME1135896453686-11.33344.2789
N(pi)-Methyl-L-histidine3-MethylhistidineME11353864969C011520.81170.0926
N-stearoyl serineN-Stearoyl serineME1135906453688-12.52372.3118
N-stearoyl tyrosineN-Stearoyl tyrosineME1135916710116-13.03448.3431
Oblongolide_1OblongolideME113592176630C0951913.08221.1534
Oblongolide_2OblongolideME113593176630C0951914.38221.1536
Oblongolide_3OblongolideME113594176630C0951914.77221.1531
O-ButanoylcarnitineCAR 4:0ME113595213144C028626.11232.1551
Octanoic acidCaprylic acidME113596379C064237.22145.1226
OctylamineOctylamineME1135978143C017406.50130.1592
O-Decanoyl-L-carnitineCAR 10:0ME11359811953821C0329910.20316.2481
O-hexanoyl-R-carnitineCAR 6:0ME1135993246938-7.61260.1864
O-MethylptelefoloniumO-MethylptelefoloniumME113600148759C1073212.42317.1606
O-PropanoylcarnitineCAR 3:0ME113601188824C030175.50218.1392
Otonecine_1OtonecineME1136025281740C103561.73186.1124
Otonecine_2OtonecineME1136035281740C103563.57186.1128
Otonecine_3OtonecineME1136045281740C103561.84186.1127
Otonecine_4OtonecineME1136055281740C103563.76186.1124
Otonecine_5OtonecineME1136065281740C103567.07186.1126
PA(15:1(9Z)/0:0)PA 15:1(9Z)/0:0*ME113607--16.23395.2194
PA(17:2(9Z,12Z)/0:0)PA 17:2(9Z,12Z)/0:0*ME113608--12.25421.2332
PaederosidePaederosideME113609442432C097957.83447.0939
PantetheinePantetheineME113610479C0083111.74279.1382
PantothenatePantothenic acidME113611988C008646.72220.1163
p-Benzoquinone_1QuinoneME1136124650C004721.35109.0292
p-Benzoquinone_2QuinoneME1136134650C004721.97109.0291
PC(13:0/0:0)LPC 13:0/0:0ME113614--12.14454.2940
PC(15:0/0:0)_1LPC 15:0/0:0ME113615--13.21482.3244
PC(15:0/0:0)_2LPC 15:0/0:0ME113616--11.85482.3248
PC(15:1(9Z)/0:0)PC 15:1(9Z)/0:0ME113617--12.34480.3091
PC(16:0/0:0)LPC 16:0/0:0ME113618460602C0423012.43496.3383
PC(16:1(9E)/0:0)PC 16:1(9E)/0:0*ME113619--11.59494.3247
PC(18:0/0:0)LPC 18:0/0:0ME113620--13.66524.3694
PC(18:2(2E,4E)/0:0)PC 18:2(2E,4E)/0:0*ME113621--11.92520.3377
PC(18:3(9Z,12Z,15Z)/0:0)_1PC 18:3(9Z,12Z,15Z)/0:0*ME113622--11.47518.3237
PC(18:3(9Z,12Z,15Z)/0:0)_2PC 18:3(9Z,12Z,15Z)/0:0*ME113623--14.62518.3229
PC(20:3(8Z,11Z,14Z)/0:0)PC 20:3(8Z,11Z,14Z)/0:0*ME113624--12.28546.3566
PC(20:4(5Z,8Z,11Z,14Z)/0:0)PC 20:4(5Z,8Z,11Z,14Z)/0:0*ME113625--11.88544.3410
PC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)PC 20:5(5Z,8Z,11Z,14Z,17Z)/0:0*ME113626--11.42542.3232
PC(22:4(7Z,10Z,13Z,16Z)/0:0)PC 22:4(7Z,10Z,13Z,16Z)/0:0*ME113627--12.66572.3692
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)PC 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0*ME113628--11.86568.3379
PC(O-1:0/16:0)PC O-1:0/16:0ME113629--13.00510.3567
PC(O-16:0/3:0)PC O-16:0/3:0ME113630--14.44538.3853
PC(O-16:1(11Z)/2:0)PC O-16:1(11Z)/2:0ME113631--12.60522.3570
PC(O-18:1(10E)/2:0)PC O-18:1(10E)/2:0*ME113632--13.76550.3867
PC(O-18:2(9Z,12Z)/2:0)PC O-18:2(9Z,12Z)/2:0*ME113633--12.90548.3712
PE(18:2(9Z,12Z)/0:0)PE 18:2(9Z,12Z)/0:0*ME113634--11.72478.2929
PE(20:3(8Z,11Z,14Z)/0:0)PE 20:3(8Z,11Z,14Z)/0:0*ME113635--12.08504.3092
PE(22:4(7Z,10Z,13Z,16Z)/0:0)PE 22:4(7Z,10Z,13Z,16Z)/0:0*ME113636--12.42530.3244
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)PE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0*ME113637--11.71526.2937
Peganine_1-ME11363872610C1073311.20189.1036
Peganine_2-ME11363972610C107335.59189.1026
Pentachloroethane-ME1136406419C194960.81200.8596
Pentadecanoyl-EA_1Pentadecanoyl-EAME11364114455157-11.49286.2744
Pentadecanoyl-EA_2Pentadecanoyl-EAME11364214455157-12.85286.2743
PGH2-EA_1PGH2-EAME11364353477457-11.74394.2953
PGH2-EA_2PGH2-EAME11364453477457-11.55394.2940
PhenacetinPhenacetinME1136454754C075915.08180.1023
Phendimetrazine_1PhendimetrazineME11364630487C079049.77192.1386
Phendimetrazine_2PhendimetrazineME11364730487C079046.01192.1383
PhenmetrazinePhenmetrazineME1136484762C074325.71178.1230
Phensuximide_1PhensuximideME1136496839C074379.16190.0867
Phensuximide_2PhensuximideME1136506839C074379.67190.0869
Phensuximide_3PhensuximideME1136516839C074375.40190.0864
Phenylethyl alcohol_12-PhenylethanolME1136526054C058539.22123.0810
Phenylethyl alcohol_22-PhenylethanolME1136536054C058535.27123.0810
PhosphodimethylethanolamineN,N-Dimethylethanolamine phosphateME113654151438C1348211.59170.0560
PhthalatePhthalic acidME1136551017C016061.97167.0338
PhytuberinPhytuberinME113656442387C0970911.35295.1905
PimelatePimelic acidME113657385C026565.60161.0797
PirbuterolPirbuterolME1136584845C078075.24241.1555
Precocene IIPrecocene IIME11365912565C0901812.71221.1168
Pregnenolone acetate_1-ME1136602723722C146588.92359.2581
Pregnenolone acetate_2-ME1136612723722C146589.14359.2585
PrinomidePrinomideME11366260352C1095811.36268.1095
Proclavaminic acidProclavaminic acidME113663194953C066581.62203.1025
Promegestone_1PromegestoneME11366436709C1420812.44327.2316
Promegestone_2PromegestoneME11366536709C1420813.82327.2305
Prostaglandin H2_1PGH2ME113666445049C004279.22353.2305
Prostaglandin H2_2PGH2ME113667445049C004278.56353.2327
Pseudopelletierinepsi-PelletierineME11367011096C108656.38154.1230
PS(O-18:0/0:0)_1PS O-18:0/0:0ME113668--11.46512.3371
PS(O-18:0/0:0)_2PS O-18:0/0:0ME113669--9.73512.3365
Pulcherriminic acidPulcherriminic acidME1136713083664C205150.89257.1478
Pyridoxal_1PyridoxalME1136721050C002508.93168.0656
Pyridoxal_2PyridoxalME1136731050C002500.86168.0655
Pyridoxal_3PyridoxalME1136741050C002502.01168.0655
PyridoxaminePyridoxamineME1136751052C005345.39169.0952
QuassinQuassinME11367665571C0877815.32389.1977
Quinoxaline-2-carboxylic acid-ME11367796695C186245.08175.0482
(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate-ME1130645459971C045466.26191.0899
Rehmaionoside C-ME11367811740990C174527.46389.2165
RetinalRetinalME113679638015C0037613.43285.2208
Retinoate_1Retinoic acidME113680444795C0077712.04301.2157
Retinoate_2Retinoic acidME113681444795C0077710.02301.2171
RiboflavinRiboflavinME113682493570C002556.62377.1451
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_1(S)-1-Piperideine-6-carboxylic acidME11306524771808C004501.00128.0710
(S)-2,3,4,5-Tetrahydropyridine-2-carboxylate_2(S)-1-Piperideine-6-carboxylic acidME11306624771808C004502.23128.0711
(S)-2-Hydroxypropylphosphonate-ME11306725244355C064521.34141.0310
Saccharin sodium anhydrous-ME113683656582C122841.34205.9874
S-Acetylthioethanolamine-ME11368428643C035375.39120.0473
S-Allyl-L-cysteineS-AllylcysteineME1136859793905C167593.12162.0584
Sannamycin A_1-ME113686156086C177109.47390.2708
Sannamycin A_2-ME113687156086C1771010.06390.2713
sarmentogenin-ME1136886437-10.03389.2677
(S)-ATPA_1(S)-ATPAME113068447407C137335.88229.1179
(S)-ATPA_2(S)-ATPAME113069447407C137331.66229.1183
Schizandrin C-ME113689443027C1089314.19385.1665
SerotoninSerotoninME1136905202C007805.60177.1025
(S)-MalateMalic acidME113070222656C001492.34135.0305
Sodium chlorate-ME113691516902C187650.76106.9512
SpermidineSpermidineME1136921102C003150.67146.1655
SpermineSpermineME1136931103C007500.70203.2233
SphinganineSphinganineME11369491486C0083612.37302.3044
Sphingosine_1SphingosineME1136955280335C0031912.06300.2900
Sphingosine 1-phosphateSphingosine 1-phosphateME1136975283560C0612411.14380.2562
Sphingosine_2SphingosineME1136965280335C0031913.73300.2899
SR95531-ME113698107896C1379611.94288.1346
Stearoylcarnitine_1CAR 18:0ME11369952922056-14.05428.3731
Stearoylcarnitine_2CAR 18:0ME11370052922056-15.61428.3744
StreptobiosamineStreptobiosamineME11370120056682C076558.07338.1450
Succinate_1Succinic acidME1137021110C000420.90119.0343
Succinate_2Succinic acidME1137031110C000422.38119.0345
Succinic anhydride_1Succinic anhydrideME1137047922C195240.90101.0238
Succinic anhydride_2Succinic anhydrideME1137057922C195242.38101.0240
SulcatoneSulcatoneME1137069862C072877.22127.1121
Sulfoglycolithocholic acidSulfoglycolithocholic acidME11370772222-9.15514.2836
Taurine_1TaurineME1137081123C002450.82126.0222
Taurine_2TaurineME1137091123C002458.99126.0218
Taurocholate_1Taurocholic acidME1137106675C051228.92516.2977
Taurocholate_2Taurocholic acidME1137116675C051229.90516.2977
Taurodeoxycholate_1Taurodeoxycholic acidME1137122733768C0546311.50500.3052
Taurodeoxycholate_2Taurodeoxycholic acidME1137132733768C0546312.90500.3055
Taxa-4(20),11(12)-dien-5alpha-yl acetate_1-ME113714443486C1189614.51331.2629
Taxa-4(20),11(12)-dien-5alpha-yl acetate_2-ME113715443486C1189614.78331.2628
Taxa-4(20),11(12)-dien-5alpha-yl acetate_3-ME113716443486C1189613.06331.2630
TerbufosTerbufosME11371725670C186936.27289.0497
TetrahydropteridineTetrahydropteridineME113718156C056500.96137.0810
Tetralin_1TetralinME1137198404C141142.72133.0997
Tetralin_2TetralinME1137208404C141142.41133.0998
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME113721440159C039011.48148.0432
THTA2-Tetrahydrothiopheneacetic acidME113722443065C110724.95147.0478
THTCTetrahydrothiophene-2-carboxylic acidME113723443066C110742.29133.0338
Thymine_1ThymineME1137241135C001783.40127.0505
Thymine_2ThymineME1137251135C001785.46127.0505
TimololTimololME11372633624C071418.11317.1633
TolmetinTolmetinME1137275509C071490.87258.1106
Tolmetin sodium-ME11372823665411C023280.86280.0929
Tolylacetonitrile-ME113729-C025966.26132.0815
Toxyl angelate_1Toxyl angelateME11373011953921C0898112.29301.1432
Toxyl angelate_2Toxyl angelateME11373111953921C089818.93301.1438
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[...-ME113732-C1949011.73291.1364
trans-Cinnamate_1trans-Cinnamic acidME113733444539C004238.45149.0599
trans-Cinnamate_2trans-Cinnamic acidME113734444539C0042312.10149.0598
TridecanamideTridecanamideME1137354167542-11.82214.2167
Tris(butoxyethyl)phosphate-ME1137366540C1444612.25399.2493
Trp-P-1_1-ME1137375284474C1930612.52212.1199
Trp-P-1_R2-ME1137385284474C193067.29212.1183
Tyramine_R1TyramineME1137395610C004835.91138.0918
Tyramine_R2TyramineME1137405610C004835.59138.0917
Uracil_R1UracilME1137411174C001064.39113.0351
Uracil_R2UracilME1137421174C001061.53113.0350
Uracil_R3UracilME1137431174C001062.88113.0350
UrateUric acidME1137441175C003661.93169.0358
Uridine_R1UridineME1137456029C002992.88245.0769
Uridine_R2UridineME1137466029C002991.59245.0772
Urocanate_R1Urocanic acidME1137471549103C007851.74139.0504
Urocanate_R2Urocanic acidME1137481549103C007857.43139.0519
Urocanate_R3Urocanic acidME1137491549103C007852.07139.0503
Urocanate_R4Urocanic acidME1137501549103C007852.95139.0504
Virol B-ME11375110753985C1999411.45263.2006
VomitoxinVomitoxinME113752442408C097479.16297.1326
WyeroneWyeroneME113754643733C084658.60259.0968
XanomelineXanomelineME11375560809C1176713.66282.1630
Xestoaminol C_R1Xestoaminol CME11375614756407-11.38230.2476
Xestoaminol C_R2Xestoaminol CME11375714756407-10.65230.2477
XylobioseXylobioseME113758-C0163011.02283.1010
ZearalenoneZearalenoneME1137595281576C099818.85319.1550
Zeatintrans-ZeatinME113760449093C003715.50220.1179
ZingeroneZingeroneME11376131211C1749711.95195.1021
Zinnimidine_R1ZinnimidineME113762442878C1062613.04262.1430
Zinnimidine_R2ZinnimidineME113763442878C1062610.74262.1436


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