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Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)-10-Hydroxydecanoic acidME1947006991989-13.566188.1394
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-11-DeoxycortisolME194701440707-15.529346.2175
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-11-DeoxycortisolME194702440707-15.388346.2115
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-LPC 16:0ME194703460602-22.274495.3323
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME194704460602-22.305495.333
17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)...17alpha-HydroxyprogesteroneME1947056238-17.845330.2228
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME1947069547068-22.654481.3165
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-1-MethyladenosineME19469727476-3.254281.112
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-1-Methyluric acidME19469869726-2.198182.0448
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-MG 18:1ME1946995283468-22.653356.2893
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-LPC 20:0ME19471924779473-22.867551.3991
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1)...dCMPME19470713945-0.57307.0578
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-2-Deoxy-glucoseME194712439268-0.81164.0675
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-2-Deoxy-glucoseME194713439268-0.742164.0671
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)-DeoxyguanosineME194708187790-1.834267.0953
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-DeoxyguanosineME194709187790-2.025267.0942
2'-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-DeoxyinosineME19471065058-2.034252.0858
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-DeoxyinosineME19471165058-2.067252.0872
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME194714853180-3.517118.0629
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19471511427-3.356150.0343
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME19471612046-3.543146.0581
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME194717643798-2.309130.0261
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-Oxoadipic acidME19471871-1.009160.0371
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (2M-H...Hydroxyphenyllactic acidME1947219378-3.509182.0573
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME1947229378-3.799182.058
3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H...4-Hydroxyphenylpyruvic acidME194723979-3.09180.0425
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME19473292787-20.803318.2581
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# )...Dehydroepiandrosterone sulfateME19473312594-15.454368.1679
3'-CMP (CAS# 63-37-6); (M-H)-3'-CMPME19472066535-0.797323.0537
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)-3-DehydroshikimateME194724439774-0.883172.0364
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME1947251662-1.629162.0518
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-HydroxykynurenineME19472611811-1.076224.0795
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-3-Hydroxyphenylacetic acidME19472712122-7.632152.0471
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)...Vanillylmandelic acidME194728736172-2.171198.0543
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME19472912284-3.542146.0581
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME19473012292-5.678160.0726
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)-Ureidopropionic acidME194731111-0.684132.0525
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-4-Acetamidobutanoic acidME19473418189-1.646145.0728
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-Paracetamol sulfateME19473583939-2.412231.0201
4-COUMARATE (CAS# 501-98-4); (M-H)-cis-p-Coumaric acidME194736637542-6.899164.0468
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME1947373845-4.947189.0426
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-4-Hydroxybenzoic acidME194738135-4.025138.0308
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-4-Hydroxyphenyl acetateME194739127-4.741152.0467
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME19474070-4.825130.063
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME19474170-4.825130.063
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-4-Nitrobenzoic acidME194742101532566-8.469167.0219
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-4-NitrocatecholME1947433505109-5.36155.0221
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME194744980-7.018139.027
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-4-Pyridoxic acidME1947456723-1.893183.0529
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME194749138-0.794117.0788
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-5'-DeoxyadenosineME194746439182-2.623251.1013
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-5-Hydroxyindoleacetic acidME1947511826-4.062191.06
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-5-HydroxyomeprazoleME194750119560-12.363361.1102
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)-5-Hydroxy-tryptophanME194752439280-1.625220.0839
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-5-Hydroxy-tryptophanME194753439280-1.708220.0831
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-5-Methyl-THFME1947549825434-3.565459.1909
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME194747439176-4.488297.0891
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME194748439176-4.499297.0909
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME1947557405-1.194129.0424
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME194756385-5.679160.0726
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)-6-Hydroxynicotinic acidME19475772924-1.672139.0273
ACETOACETATE (CAS# 541-50-4); (M-H)-Acetoacetic acidME19475896-2.884102.0323
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME1947616083-1.012347.0652
ADENOSINE (CAS# 58-61-7); (M+CL)-AdenosineME19475960961-1.834267.0954
ADENOSINE (CAS# 58-61-7); (M+HCOO)-AdenosineME19476060961-1.69267.0988
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME194762196-3.542146.0581
ADP-RIBOSE (CAS# ); (M-H)-ADP-riboseME19476333576-0.866559.0692
ALLANTOIN (CAS# 97-59-6); (M-H)-AllantoinME194764439714-0.684158.0433
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME194765439507-1.627180.064
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME194766123912-0.749260.0279
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-2-Oxoglutaric acidME19476751-0.906146.0221
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME1947685280934-22.86278.2225
ARABITOL (CAS# 7643-75-6); (M+CL)-ArabitolME19476994154-0.844152.0678
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME19477010467-23.409312.3013
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME194771444899-22.713304.2406
ASPARAGINE (CAS# 70-47-3); (M-H)-AsparagineME1947726267-0.684132.0525
ASPARTATE (CAS# 56-84-8); (M-H)-Aspartic acidME1947735960-0.666133.038
ASPIRIN (CAS# 50-78-2); (M-H)-AspirinME1947742244-8.073180.0408
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME1947752266-10.707188.1049
BEHENIC ACID (CAS# 112-85-6); (M-H)-Behenic acidME1947768215-24.095340.3341
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-BenzaldehydeME194777240-4.688106.0412
BETA-ALANINE (CAS# 107-95-9); (M-H)-beta-AlanineME194778239-0.69289.0477
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]MaltoseME194779439186-0.714342.1163
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O]MaltoseME194780439186-0.994342.1154
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME194781439186-0.693342.1172
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME194782439186-0.63342.1173
BIOTIN (CAS# 58-85-5); (M-H)-BiotinME19478311966127-6.246244.0864
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)...Bis-gamma-glutamylcystineME19478490657696-0.869498.1132
BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65...-ME1947854343849-20.176355.1785
BOC-LYS-OH (CAS# 13734-28-6); (M-H)--ME1947862733284-4.944246.1595
BOC-PHE-OH (CAS# 13734-34-4); (M-H)--ME19478777857-15.489265.132
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19478846891735-23.197643.5009
CAFFEATE (CAS# 331-39-5); (M-H)-Caffeic acidME1947891549111-5.378180.0407
CARNOSINE (CAS# 305-84-0); (M-H)-CarnosineME194790439224-0.668226.1051
CATECHOL (CAS# 120-80-9); (M-H)-PyrocatecholME194791289-2.665110.0368
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME194792294-0.693342.1172
CHOLATE (CAS# 81-25-4); (2M-H)-Cholic acidME194793221493-20.322408.289
CHOLATE (CAS# 81-25-4); (M+CL)-Cholic acidME194794221493-20.322408.2881
CHOLATE (CAS# 81-25-4); (M-H)-Cholic acidME194795221493-20.322408.2884
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-Choline phosphateME1947961014-0.682183.0653
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cis-Gondoic acidME1947975282768-23.262310.2871
CIS-ACONITATE (CAS# 585-84-2); (M-H)-cis-Aconitic acidME194798643757-1.247174.0166
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME1947995282761-22.934282.2565
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME194800688597-3.905219.1122
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME194801688597-3.904219.1125
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME194802441696-1.406148.0368
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME194803311-1.029192.0272
CITRULLINE (CAS# 372-75-8); (M-H)-CitrullineME1948049750-0.676175.0945
CMP (CAS# 63-37-6); (M-H)-CMPME1948056131-0.797323.0537
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-CorticosteroneME1948065753-15.709346.2169
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-CorticosteroneME1948075753-15.388346.2115
CORTISOL (CAS# 50-23-7); (M+HCOO)-CortisolME1948085754-13.741362.2101
CORTISONE (CAS# 53-06-5); (M+HCOO)-CortisoneME194809222786-13.364360.1941
CREATINE (CAS# 57-00-1); (M-H)-CreatineME194810586-0.694131.0689
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME19481115091-10.707142.0994
CYSTATHIONINE (CAS# 56-88-2); (M-H)-CystathionineME194812439258-0.725222.0695
CYSTINE (CAS# 56-89-3); (M-H)-CystineME1948136857538-0.674240.024
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M-H...CDP-cholineME19481613804-0.773488.1121
CYTIDINE (CAS# 65-46-3); (M+CL)-CytidineME1948146175-0.706243.0874
CYTIDINE (CAS# 65-46-3); (M-H)-CytidineME1948156175-0.682243.0841
DAMP (CAS# 653-63-4); (M-H)-dAMPME19482712599-1.215331.0714
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME19481766308-0.68150.0519
DECANOATE (CAS# 334-48-5); (M-H)-Capric acidME1948282969-19.823172.1457
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-L-Dehydroascorbic acidME194829210328-0.708174.0165
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-L-Dehydroascorbic acidME194830210328-0.921174.0163
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-DeoxyadenosineME19483113730-1.868251.1025
DEOXYADENOSINE (CAS# 16373-93-6); (M-H)-DeoxyadenosineME19483313730-1.632251.1031
DEOXYADENOSINE (CAS# 16373-93-6); (M+HCOO)-DeoxyadenosineME19483213730-1.898251.1036
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-Deoxycholic acidME194834222528-21.683392.2931
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-Deoxycholic acidME194835222528-21.697392.2933
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME194836222528-21.696392.2936
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-DeoxycytidineME19483713711-0.972227.0913
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME19483813711-0.931227.0921
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-DeoxyuridineME19483913712-1.645228.076
DEOXYURIDINE (CAS# 951-78-0); (M-H)-DeoxyuridineME19484113712-1.671228.074
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-DeoxyuridineME19484013712-1.664228.0736
DETHIOBIOTIN (CAS# 533-48-2); (2M-H)-DethiobiotinME194842445027-8.068214.1303
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-GalactosamineME1948183034366-0.713179.0783
DGDP (CAS# 653-63-4); (M-H)-dGDPME194843439220-1.215427.0327
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-GlucosamineME194819439213-0.713179.0783
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-Glucose 6-phosphateME1948205958-0.738260.0279
DGMP (CAS# 902-04-5); (M-H)-dGMPME1948446994968-1.08347.0652
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME194845650-2.04386.0363
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (2M-H)-Dihydroxymandelic acidME19484685782-0.965184.0364
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-Dihydroxymandelic acidME19484785782-1.204184.0385
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME19482165550-0.702150.0525
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME19482365550-0.714150.0515
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME19482265550-0.678150.0514
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME194848445580-22.706328.2409
D-ORNITHINE (CAS# 348-66-3); (M-H)-D-OrnithineME1948246262-0.668132.0886
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME19482590008-0.674180.0636
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME19482690008-0.674180.0636
DUMP (CAS# 964-26-1); (M-H)-dUMPME19484965063-1.024308.0386
EDTA (CAS# 60-00-4); (M-H)-Edetic acidME1948506049-0.99292.0911
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME194851637517-22.934282.2565
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-24-epi-BrassinolideME194852115196-19.798480.3456
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...24-epi-BrassinolideME194853115196-19.797480.3463
ERUCIC ACID (CAS# 112-86-7); (M-H)-cis-Erucic acidME1948545281116-23.664338.3193
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME19485511756-2.633132.0413
FERULATE (CAS# 1135-24-6); (M-H)-trans-Ferulic acidME194856445858-7.933194.0587
FOLIC ACID (CAS# 59-30-3); (M-H)-Folic acidME1948576037-5.871441.1434
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME1948585984-0.674180.0636
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME1948595984-0.681180.0637
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME194860444972-1.259116.0115
GALACTARATE (CAS# 526-99-8); (M-H)-Galactaric acidME1948613037582-0.763210.0358
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+CL)-GalactitolME19486211850-0.674182.0784
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-Galacturonic acidME19486384740-0.69194.0409
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME1948647302-2.04286.0362
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)...gamma-GlutamylcysteineME194865123938-1.067250.0623
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME1948665280933-22.86278.2225
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-Gibberellin A3ME1948676466-8.482346.1415
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-Gibberellin A3ME1948686466-8.484346.1425
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-Gibberellin A3ME1948696466-8.482346.1419
GLUCARIC ACID (CAS# 87-73-0); (M-H)-Glucaric acidME19487133037-0.751210.036
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME19487033037-0.837210.0389
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME19487210690-0.68196.0568
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-Glucose 1-phosphateME19487665533-0.749260.0279
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]GlucoseME1948735793-0.694180.0648
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]GlucoseME1948745793-0.631180.0629
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME1948755793-0.674180.0636
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-Glucuronic acidME19487794715-0.766194.0423
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME19487894715-0.69194.0409
GLUTAMATE (CAS# 56-86-0); (M-H)-Glutamic acidME19487933032-0.672147.0525
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME1948805961-0.653146.0683
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME194881743-2.042132.0417
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME194882124886-1.353612.1521
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME19488379014-1.6390.0312
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME1948842526-0.825172.0137
GLYCINE (CAS# 56-40-6); (M-H)-GlycineME194885750-0.70775.0322
GLYCOCHOLATE (CAS# 475-31-0); (2M-H)-Glycocholic acidME19488610140-18.963465.3055
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-Glycocholic acidME19488710140-18.865465.3099
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-Glycolithocholic acidME194888115245-21.594433.3196
GUANINE (CAS# 73-40-5); (M-H)-GuanineME194889764-0.884151.0489
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME1948926804-0.994363.0581
GUANOSINE (CAS# 118-00-3); (M+CL)-GuanosineME1948906802-1.824283.0944
GUANOSINE (CAS# 118-00-3); (M-H)-GuanosineME1948916802-1.822283.0912
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME19489310465-22.97270.2555
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-Cerotic acidME19489410469-25.694396.3969
HIPPURATE (CAS# 495-69-2); (M-H)-Hippuric acidME194895464-4.806179.0579
HOMOSERINE (CAS# 672-15-1); (M-H)-HomoserineME19489612647-0.67119.0582
HOMOVANILLATE (CAS# 306-08-1); (2M-H)-Homovanillic acidME1948971738-5.88182.0587
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME1948985283820-22.872392.2954
HYPOXANTHINE (CAS# 68-94-0); (M-H)-HypoxanthineME194899790-1.098136.0381
INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O]IndicanME194900441564-0.826295.1051
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M-H)-IndoleacetaldehydeME194901800-3.427159.0683
INDOLE-3-ACETAMIDE (CAS# 879-37-8); (M+CL)-1H-Indole-3-acetamideME194902397-5.376174.0792
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M-H)-IndolepyruvateME194903803-10.52203.0569
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-IMPME1949068582-1348.049
INOSINE (CAS# 58-63-9); (M+CL)-InosineME1949046021-1.789268.0815
INOSINE (CAS# 58-63-9); (M-H)-InosineME1949056021-1.815268.082
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME1949075318532-0.82192.0272
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME1949086306-1.624131.0945
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME194909811-1.782130.0264
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-Jasmonic acidME1949105281166-13.128210.1251
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-Jasmonic acidME1949115281166-13.127210.1259
KYNURENINE (CAS# 343-65-7); (M-H)-KynurenineME194912161166-2.144208.084
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME194927227-5.349138.0446
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME194928440995-0.693342.1172
LACTOSE (CAS# 63-42-3); (M-H)-LactoseME194929440995-0.666342.1162
L-ALLOTHREONINE (CAS# 28954-12-3); (M-H)-AllothreonineME19491399289-0.67119.0574
LANTHIONINE (CAS# 3183-08-2); (M-H)-LanthionineME194930102950-0.709208.0535
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME1949146322-0.654174.1107
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME19491516217579-0.645176.1053
LAURIC ACID (CAS# 143-07-7); (M-H)-Lauric acidME1949313893-21.759200.1777
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME1949326106-1.639131.0945
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-LTB4ME1949335280492-20.859336.229
L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)-Fucose 1-phosphateME194916439871-0.672244.0331
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]Gulonic acidME194917152304-0.682196.0579
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME194919152304-0.678196.0576
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]Gulonic acidME194918152304-0.732196.0582
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME1949206274-0.642155.0689
L-HISTIDINOL (CAS# 4836-52-6); (M-H)-L-HistidinolME194921165271-0.687141.0891
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME19493411197-24.753368.3671
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME1949355280450-22.729280.2408
LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)-Lithocholic acidME1949379903-22.256376.2947
LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)-Lithocholic acidME1949369903-22.286376.2981
L-ORNITHINE (CAS# 70-26-8); (M-H)-OrnithineME1949226262-0.668132.0886
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-RhamnoseME19492325310-0.81164.0679
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-RhamnoseME19492525310-0.931164.067
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-RhamnoseME19492425310-0.718164.0671
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-TryptophanME19492616217285-3.627206.0847
LUMICHROME (CAS# 1086-80-2); (M-H)-LumichromeME1949385326566-10.897242.0816
LYSINE (CAS# 56-87-1); (M-H)-LysineME1949395962-0.621146.1048
MALATE (CAS# 97-67-6); (M-H)-Malic acidME194941222656-0.748134.0215
MALATE (CAS# 97-67-6); (M-H)+[-H2O]Malic acidME194940222656-0.761134.0228
MALEAMATE (CAS# 557-24-4); (M-H)-MaleamateME1949425280451-0.831115.0264
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME194943444266-0.785116.0114
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME194944439186-0.693342.1172
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME194945439186-0.625342.1158
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME19494611914-6.79152.0465
MANNITOL (CAS# 69-65-8); (M+CL)-MannitolME1949476251-0.674182.0784
MANNITOL (CAS# 69-65-8); (M-H)-MannitolME1949486251-0.667182.0779
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-Mannose 6-phosphateME194949439198-0.749260.0279
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME194950440658-0.693342.1176
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME194951440658-0.625342.1173
METHIONINE (CAS# 63-68-3); (M-H)-MethionineME1949526137-1.017149.0505
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME19495394214-0.665194.0782
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME19495494214-0.679194.0772
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME194955487-1.319118.027
MEVALONIC ACID (CAS# 674-26-0); (M-H)-Mevalonic acidME194956439230-1.638148.0726
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME19495773917-3.542146.0581
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME19495811005-22.456228.209
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME1949595281119-22.008226.1928
N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); ...N6-IsopentenyladenineME19498392180-7.92203.116
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-Acetyl-D-glucosamineME194960446101-0.691221.0906
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)-N-Acetyl-D-glucosamineME194961446101-0.721221.0879
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-N-Acetylglutamic acidME194964185-1.328189.0633
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME194965448580-4.066191.0616
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-N-AcetylserineME19496665249-0.672147.0525
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME19496253477792-0.691221.0906
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-N-Acetyl-D-tryptophanME194963439917-7.942246.1
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-Acetyl-D-galactosamineME19497235717-0.691221.0906
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-N-AcetylglycineME1949731097-0.87117.0423
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME19496788064-1.508131.0579
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME19496865065-0.971175.0481
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-N-AcetylcysteineME19496912035-3.626324.0452
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME19497075619-7.169173.105
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-N-AcetylphenylalanineME19497174839-7.723207.088
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME194974439197-0.628309.1045
NAD (CAS# 53-84-9); (M-H)-NAD+ME1949845893-0.748663.105
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H...N-AcetylasparagineME19497599715-0.74174.0627
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)-N(2)-AcetyllysineME19497692907-0.908188.1149
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)-GlucosamineME19497713998612-3.486279.1313
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)-GlucosamineME19497813998612-4.111279.1336
N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)-Cyclamic acidME1949797533-4.57179.063
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME1949855281120-24.157366.3507
N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)-N-EthylmaleimideME1949804362-3.389125.0468
NICOTINATE (CAS# 59-67-6); (M-H)-Nicotinic acidME194986938-0.89123.032
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-N-Methyl-D-aspartic acidME1949814376-0.672147.0525
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-N-Oleoyl glycineME1949826436908-22.545339.2771
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME19498721236-1.639131.0945
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME194991445639-22.934282.2565
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H...12-Hydroxy lauric acidME19499279034-17.019216.1726
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-Omeprazole sulfoneME194993145900-12.363361.1102
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M-H)-DL-O-PhosphoserineME194988106-1.034185.0077
O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)-DL-O-PhosphoserineME19498968841-1.034185.0077
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-Ophthalmic acidME1949947018721-1.076289.1267
OROTATE (CAS# 65-86-1); (M-H)-Orotic acidME194995967-0.872156.016
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-o-SuccinylhomoserineME194990439406-0.976219.0762
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME19499665359-1.353612.1521
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-...p-AcetamidophenylglucuronideME19499783944-2.257327.0958
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME194998439559-0.693342.1176
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME194999439559-0.625342.1173
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME195000985-22.853256.2405
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME195001445638-22.584254.2248
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME1950026613-3.264219.1092
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME1950036613-3.27219.1107
PENTANOATE (CAS# 109-52-4); (M+HCOO)-Valeric acidME1950047991-2.139102.0678
PHENYL ACETATE (CAS# 122-79-2); (M-H)-Phenyl acetateME195006999-3.842136.0525
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenyl acetateME195005999-3.799136.0525
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME1950076140-2.531165.079
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-Phenylpyruvic acidME195008997-5.421164.0466
PHYTANATE (CAS# 14721-66-5); (M-H)-Phytanic acidME19500910380830-23.385312.3013
PICOLINIC ACID (CAS# 98-98-6); (M-H)-Picolinic acidME1950101018-0.858123.032
PINITOL (CAS# 10284-63-6); (M+CL)-PinitolME195011164619-0.665194.0782
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME19501283228-0.557162.0998
PROPENOATE (CAS# 79-10-7); (M-H)-Acrylic acidME1950136581-1.15472.0218
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-PGE2ME1950145280360-16.934352.226
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-PGE2ME1950155280360-16.755352.224
PTERIN (CAS# 2236-60-4); (M-H)-PterinME19501673000-1.536163.0505
PURINE (CAS# 120-73-0); (M-H)-PurineME1950171044-1.295120.0426
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME1950181060-0.73988.0169
QUINATE (CAS# 77-95-2); (M-H)-Quinic acidME1950196508-0.703192.0619
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)...MG 14:0ME19502079050-22.389302.2436
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME195021439242-0.727504.1696
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-RaffinoseME195022439242-0.891504.1688
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME195023444795-22.284300.2119
RIBITOL (CAS# 488-81-3); (M+CL)-RibitolME19502494154-0.88152.0696
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-RiboflavinME195025493570-7.594376.14
RIBOFLAVIN (CAS# 83-88-5); (M-H)-RiboflavinME195027493570-7.595376.1388
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-RiboflavinME195026493570-7.594376.1394
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-Ribose 5-phosphateME195029439167-0.741230.0186
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME1950285779-0.701150.0525
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME19469547-4.417130.0633
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-S-AdenosylhomocysteineME195030439155-1.659384.1234
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME195031439155-1.518384.1219
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME195033338-7.732138.0319
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-Salicyluric acidME19503410253-6.213195.0541
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-S-Carboxymethyl-cysteineME195032193653-0.724179.0248
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME1946961149667-0.81158.0336
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME1950355192-12.93202.1208
SERINE (CAS# 56-45-1); (M-H)-SerineME195036617-0.65105.0427
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME195037439285-0.681257.1048
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME195038439285-0.927257.1026
SORBITOL (CAS# 50-70-4); (M+CL)-SorbitolME1950395780-0.674180.0628
SPHINGANINE (CAS# 764-22-7); (M+HCOO)-[-H2O]SphinganineME195040644260-22.452301.3008
STACHYOSE (CAS# 54261-98-2); (M+CL)-StachyoseME195041439531-0.715666.222
STACHYOSE (CAS# 54261-98-2); (M-H)-StachyoseME195043439531-0.984666.2208
STACHYOSE (CAS# 54261-98-2); (M+HCOO)-StachyoseME195042439531-0.973666.22
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME1950445281-23.19284.2719
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME19504510457-8.233174.089
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME1950461110-1.319118.027
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME1950475988-0.693342.1172
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME1950485988-0.635342.1158
TAURINE (CAS# 107-35-7); (M-H)-TaurineME1950491123-0.656125.0148
TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)-Taurolithocholic acidME195050439763-21.698483.302
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]ThreonineME1950516288-0.672119.058
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]TXB2ME1950525283137-16.755370.2345
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M-H)-TMPME19505612803287-1.552322.0573
THYMIDINE (CAS# 50-89-5); (M+CL)-ThymidineME1950535789-2.735242.0906
THYMIDINE (CAS# 50-89-5); (M-H)-ThymidineME1950555789-2.756242.09
THYMIDINE (CAS# 50-89-5); (M+HCOO)-ThymidineME1950545789-2.747242.0903
THYMINE (CAS# 65-71-4); (M-H)-ThymineME1950571135-1.708126.043
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME195058638678-1.653362.1721
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME195059638678-1.613362.1732
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME195060444212-1.068174.0166
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME1950615281127-22.934282.2565
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME19506214925-1.202176.0323
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME19506314925-1.153176.0309
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-Tridecylic acidME19506412530-22.158214.1934
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME1950656305-3.625204.089
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME1950666057-1.347181.0738
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-UDP-galactoseME19506744134987-1.628566.0549
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-UDP-glucoseME19506853477679-1.628566.0549
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-UDP-N-acetylglucosamineME195069445675-1.615607.0795
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-Uracil-5-carboxylic acidME1950716971263-1.027156.016
URACIL (CAS# 66-22-8); (M-H)-UracilME1950701174-0.972112.0263
URATE (CAS# 69-93-2); (M-H)-Uric acidME1950721175-1.031168.0283
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME1950766030-0.929324.0368
URIDINE (CAS# 58-96-8); (M+CL)-UridineME1950736029-1.333244.07
URIDINE (CAS# 58-96-8); (M-H)-UridineME1950756029-1.362244.0696
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME1950746029-1.354244.0689
UROCANATE (CAS# 104-98-3); (M-H)-Urocanic acidME195077736715-0.942138.0419
URSODIOL (CAS# 128-13-2); (M-H)-Ursodeoxycholic acidME19507931401-21.647392.2931
URSODIOL (CAS# 128-13-2); (M+HCOO)-Ursodeoxycholic acidME19507831401-21.585392.2932
VALINE (CAS# 72-18-4); (M-H)-ValineME1950806287-0.88117.0788
XANTHINE (CAS# 69-89-6); (M-H)-XanthineME1950811188-1.293152.0334
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)-XMPME19508373323-1.33364.0438
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME19508264959-2.292284.0751
XANTHURENIC ACID (CAS# 59-00-7); (M-H)-Xanthurenic acidME1950845699-4.561205.0376
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME195085135191-0.682150.052
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME195086449093-3.905219.1121
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME195087449093-3.904219.1125


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+10-Hydroxydecanoic acidME1951006991989-13.536188.1396
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+11-DeoxycortisolME195101440707-15.407346.2123
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+11-DeoxycortisolME195102440707-15.386346.2167
1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3)...-ME1950924581-0.728153.0794
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME19510518631368-25.605761.588
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME195103460602-22.304495.3336
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME195104460602-22.303495.3336
17BETA-HYDROXYANDROSTAN-3-ONE (CAS# 521-18-6); (M+...5alpha-DihydrotesosteroneME19510610635-18.49290.2258
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+LPE 18:0ME1951079547068-22.885481.3133
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+LPE 18:0ME1951089547068-22.697481.3122
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+LPE 18:0ME1951099547068-22.672481.3198
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME1950935460234-0.984101.0476
1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+1-MethyladenosineME19509427476-2.937281.1116
1-METHYLNICOTINAMIDE (CAS# ); M+1-Methyl nicotinamideME195095457-0.67137.0704
1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+1-Methyluric acidME19509669726-2.246182.0439
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+MG 18:1ME1950975283468-22.709356.2923
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O...MG 18:1ME1950985283468-22.876356.2902
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME1950995283468-22.709356.2936
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+LPC 20:0ME19512324779473-23.27551.3897
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME19512424779473-22.988551.3925
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME19512544260127-27.865814.6944
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+25-HydroxycholesterolME19512665094-22.704402.3459
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+CiliatineME195088339-0.914125.0243
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+NA)...CiliatineME195089339-0.678125.0234
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+2-Deoxy-glucoseME195116439268-0.777164.0682
2'-DEOXYGUANOSINE (CAS# 961-07-9); (2M+H)+DeoxyguanosineME195110187790-1.628267.0944
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME195111187790-1.927267.098
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+NA)+DeoxyguanosineME195112187790-2.041267.096
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+DeoxyinosineME19511365058-2.058252.0877
2'-DEOXYINOSINE (CAS# 890-38-0); (M+H)+DeoxyinosineME19511465058-2.066252.0873
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+DeoxyinosineME19511565058-2.081252.0883
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19511711427-3.437150.0342
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19511811427-3.207150.0348
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+2-Hydroxybutyric acidME19511911266-1.645104.0478
2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+2-HydroxypyridineME1951208871-1.55695.0363
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+2-Methylglutaric acidME19512112046-3.544146.0584
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME1951229023-0.82787.0683
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)...Hydroxyphenyllactic acidME1951289378-4.001182.0563
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA...Hydroxyphenyllactic acidME1951299378-3.81182.0592
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M...3-Amino-4-hydroxybenzoic acidME19513065083-1.287153.0416
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]3-Aminoisobutanoic acidME19513164956-1.816103.0635
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME19514592787-20.711318.2575
3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (...DehydroepiandrosteroneME1951465881-17.276288.2065
3'-CMP (CAS# 63-37-6); (M+H)+3'-CMPME19512766535-0.773323.0523
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]3-DehydroshikimateME195132439774-1.019172.0356
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+3-DehydroshikimateME195133439774-1.01172.0357
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+3-DehydroxycarnitineME195134725-0.701145.1095
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME1951351662-1.299162.0541
3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+3-Hydroxyanthranilic acidME19513686-2.905153.0437
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O...3-HydroxybenzaldehydeME195137101-4.809122.0371
3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+Hydroxypropionic acidME19513868152-1.00390.0323
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA...Vanillylmandelic acidME195139736172-1.69198.0536
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+Methylglutaric acidME19514012284-3.544146.0584
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+3-Methyl-2-butenalME19514161020-2.51384.0581
3-METHYLADENINE (CAS# 5142-23-4); (M+H)+3-MethyladenineME1951421673-0.783149.0691
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME19514312292-5.694160.0723
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+Ureidopropionic acidME195144111-0.898132.0545
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+H)+4-Acetamidobutanoic acidME19514718189-1.811145.0725
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME19514818189-1.916145.074
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+Paracetamol sulfateME19514983939-2.492231.0209
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+p-Aminobenzoic acidME195150978-2.789137.0469
4-COUMARATE (CAS# 501-98-4); (M+H)+cis-p-Coumaric acidME195151637542-6.908164.0463
4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O]cis-p-Coumaric acidME195152637542-6.925164.0479
4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+4-Guanidinobutanoic acidME195153500-0.887145.0839
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME1951543845-4.956189.0431
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0...4-Hydroxy-3-methoxybenzenemethanolME19515562348-3.914154.0641
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4);...VanylglycolME195156688030-2.421184.0728
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+4-Pyridoxic acidME1951576723-1.892183.0546
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]4-Pyridoxic acidME1951586723-1.819183.0537
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+4-Pyridoxic acidME1951596723-1.891183.0548
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME19517065728-24.605386.355
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME195162138-0.76117.0788
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+5-Hydroxyindoleacetic acidME1951631826-4.275191.059
5-HYDROXYMETHYLURACIL (CAS# 4433-40-3); (M+H)+5-HydroxymethyluracilME19516478168-0.657142.0382
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+5-Hydroxy-tryptophanME195165439280-1.792220.0868
5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+5-MethylcytosineME19516665040-1.039125.0595
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+5-MethylcytosineME19516765040-0.766125.0586
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME195160439176-4.499297.0913
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME195161439176-4.498297.0919
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME1951687405-1.18129.0431
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+Pyroglutamic acidME1951697405-1.195129.0436
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME195171385-5.694160.0723
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]6-HydroxydopamineME1951724624-1.547169.0724
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M+H)+6-Hydroxynicotinic acidME19517372924-1.768139.0261
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME195174160511-3.56218.1075
ABRINE (CAS# 526-31-8); (M+NA)+N(alpha)-Methyl-tryptophanME195175160511-3.72218.1058
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+AcetaminophenME1951761983-3.078151.0632
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)...AcetaminophenME1951771983-3.082151.0634
ACETYLCHOLINE (CAS# 51-84-3); M+AcetylcholineME195178187-3.92146.1171
ADENINE (CAS# 73-24-5); (M+H)+AdenineME195179190-0.911135.0535
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME1951816083-0.992347.0627
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME19518060961-1.919267.098
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+Adipic acidME195182196-3.544146.0584
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]ADP-riboseME19518333576-0.981559.0735
AGMATINE (CAS# 2482-00-0); (M+H)+AgmatineME195184199-0.544130.1218
AHBA (CAS# 76045-71-1); (M+H)+3-Amino-5-hydroxybenzoic acidME195185127115-1.447153.0425
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]AlanineME1951865950-0.87489.0482
ALANINE (CAS# 56-41-7); (M+H)+AlanineME1951875950-1.04189.0481
ALDOSTERONE (CAS# 52-39-1); (M+H)+[-H2O]AldosteroneME1951885839-12.373360.1907
ALLANTOIN (CAS# 97-59-6); (M+H)+AllantoinME195189439714-0.401158.0442
ALLANTOIN (CAS# 97-59-6); (M+NA)+AllantoinME195190439714-0.682158.0448
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]AlloseME195191439507-1.299180.0646
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+alpha-Linolenic acidME1951925280934-22.841278.2225
ANDROSTERONE (CAS# 53-41-8); (M+NA)+AndrosteroneME1951935879-19.854290.2248
ARABINOSE (CAS# 147-81-9); (M+NA)+ArabinoseME19519466308-0.733150.0535
ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+Arachidic acidME19519510467-23.273312.3017
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]Vitamin CME19519654670067-1.093176.0311
ASPARAGINE (CAS# 70-47-3); (M+H)+AsparagineME1951976267-0.798132.0545
ASPARAGINE (CAS# 70-47-3); (M+NA)+AsparagineME1951986267-0.638132.0534
ASPARTATE (CAS# 56-84-8); (M+H)+Aspartic acidME1951995960-0.656133.0382
ASPARTATE (CAS# 56-84-8); (M+NA)+Aspartic acidME1952005960-0.643133.0375
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]Azelaic acidME1952012266-10.711188.1036
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME1952022266-10.709188.1059
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME195203239-0.71189.0479
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85...AnserineME195204112072-0.776240.1238
BETAINE (CAS# 107-43-7); (M+H)+BetaineME195207247-0.765117.0788
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME195208247-0.647117.0787
BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+MaltoseME195205439186-0.703342.1176
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME195206439186-0.714342.1175
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]BilirubinME1952095280352-11.508584.2636
BILIVERDIN (CAS# 114-25-0); (M+H)+BiliverdinME1952105280353-18.668582.2489
BILIVERDIN (CAS# 114-25-0); (M+NA)+BiliverdinME1952115280353-18.643582.2508
BIOTIN (CAS# 58-85-5); (2M+H)+BiotinME19521211966127-6.364244.0868
BIOTIN (CAS# 58-85-5); (M+NA)+BiotinME19521311966127-6.244244.0888
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+Bis(2-ethylhexyl)phthalateME1952148343-23.108390.2802
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...Bis(2-ethylhexyl)phthalateME1952158343-23.11390.2782
BIS(3-AMINOPROPYL)AMINE OR CALINE (CAS# 56-18-8); ...NorspermidineME1952165942-0.72131.1433
BIURET (CAS# 108-19-0); (M+H)+BiuretME1952177913-1.008103.0389
BIURET (CAS# 108-19-0); (M+NA)+BiuretME1952187913-0.717103.0382
BOC-A-(1-NAPHTHYLMETHYL)-DL-PRO-OH (CAS# 351002-65...-ME1952194343849-20.175355.1785
BOC-HIS-OH (CAS# 17791-52-5); (M+H)+-ME19522087308-4.216254.1165
BOC-PRO-OH (CAS# 15761-39-4); (2M+NA)+-ME19522185083-11.505215.1171
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19522246891735-23.237643.5033
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19522346891735-22.952643.5026
CALCIDIOL (CAS# 19356-17-3); (M+NA)+25-Hydroxyvitamin D3ME1952245283731-22.664400.3316
CARNOSINE (CAS# 305-84-0); (M+H)+CarnosineME195225439224-0.656226.1049
CARNOSINE (CAS# 305-84-0); (M+NA)+CarnosineME195226439224-0.638226.1048
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME195227294-0.714342.119
CHOLATE (CAS# 81-25-4); (2M+H)+Cholic acidME195228221493-20.326408.2888
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]Cholic acidME195229221493-20.329408.2878
CHOLATE (CAS# 81-25-4); (2M+NA)+Cholic acidME195230221493-20.327408.2889
CHOLATE (CAS# 81-25-4); (M+NA)+Cholic acidME195231221493-20.341408.2885
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME1952325997-24.605386.355
CHOLINE (CAS# 62-49-7); M+CholineME195233305-0.665104.1081
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME1952341014-0.708183.0656
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+Choline phosphateME1952351014-0.665183.0662
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+cis-Vaccenic acidME1952365282761-22.931282.256
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME195237688597-3.899219.1126
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME195238311-1.038192.0281
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME1952399750-0.717175.0968
CMP (CAS# 63-37-6); (M+H)+CMPME1952406131-0.75323.0523
CORTICOSTERONE (CAS# 50-22-6); (M+H)+CorticosteroneME1952415753-15.407346.2123
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+CorticosteroneME1952425753-15.387346.2167
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+[-H2O]Cortisol 21-acetateME1952435744-15.802404.2224
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+Cortisol 21-acetateME1952445744-15.419404.2181
CREATINE (CAS# 57-00-1); (M+H)+CreatineME195245586-0.703131.0697
CREATININE (CAS# 60-27-5); (M+NA)+CreatinineME195246588-0.684113.0598
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+-ME19524771309782-0.683114.063
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)...-ME19524871309782-0.678114.0627
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+-ME19524971309782-0.677114.0621
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+-ME19525071309782-0.697114.0628
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]CystathionineME195251439258-0.659222.0688
CYSTINE (CAS# 56-89-3); (M+H)+CystineME1952526857538-0.669240.0231
CYSTINE (CAS# 56-89-3); (M+NA)+CystineME1952536857538-0.675240.0227
CYTIDINE (CAS# 65-46-3); (2M+H)+CytidineME1952546175-0.855243.0867
CYTIDINE (CAS# 65-46-3); (M+H)+CytidineME1952556175-0.854243.0876
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME195256597-0.76111.0432
CYTOSINE (CAS# 71-30-7); (M+NA)+CytosineME195257597-0.804111.0426
DAMP (CAS# 653-63-4); (M+H)+dAMPME19526912599-1.208331.0685
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ArabinoseME19525866308-0.733150.0535
DEBRISOQUIN (CAS# 581-88-4); (M+H)+DebrisoquineME1952702966-5.353175.1108
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME1952712969-22.793172.1451
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]L-Dehydroascorbic acidME195272210328-0.852174.0161
DEOXYADENOSINE (CAS# 16373-93-6); (M+H)+DeoxyadenosineME19527313730-1.941251.1039
DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+DeoxyadenosineME19527413730-1.918251.1039
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+H)+Deoxycholic acidME195275222528-21.695392.2916
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+Deoxycholic acidME195276222528-21.697392.2928
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+Deoxycholic acidME195277222528-21.547392.295
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+[-H2O]Deoxycholic acidME195278222528-21.671392.291
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+Deoxycholic acidME195279222528-21.695392.2932
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+DeoxycytidineME19528013711-0.948227.0884
DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+DeoxycytidineME19528113711-1.022227.0927
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+DeoxycytidineME19528213711-0.932227.0901
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+DeoxyuridineME19528313712-1.655228.0765
DETHIOBIOTIN (CAS# 533-48-2); (2M+H)+DethiobiotinME195284445027-8.031214.1308
DETHIOBIOTIN (CAS# 533-48-2); (2M+NA)+DethiobiotinME195285445027-8.244214.1303
DETHIOBIOTIN (CAS# 533-48-2); (M+H)+DethiobiotinME195286445027-8.339214.1302
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+GalactosamineME1952593034366-0.712179.081
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]GalactosamineME1952603034366-0.894179.0778
D-GALACTOSAMINE (CAS# 7535-00-4); (M+NA)+GalactosamineME1952613034366-0.627179.0798
DGDP (CAS# 653-63-4); (M+H)+dGDPME195287439220-1.208427.0315
D-GLUCOSAMINE (CAS# 3416-24-8); (M+NA)+GlucosamineME195262439213-0.627179.0798
D-GLUCURONOLACTONE (CAS# 32449-92-6); (M+NA)+GlucuronolactoneME195263439782-0.749176.0323
DGMP (CAS# 902-04-5); (M+H)+dGMPME1952886994968-1.001347.0627
DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+DiethanolamineME1952898113-0.904105.0797
DIETHYL 2-METHYL-3-OXOSUCCINATE (CAS# 759-65-9); (...4-Heptenal diethyl acetalME19529097750-10.278202.085
DIETHYLSTILBESTROL (CAS# 56-53-1); (M+H)+DiethylstilbestrolME195291448537-18.725268.1463
DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+DiphenhydramineME1952923100-11.055255.1616
D-LYXOSE (CAS# 1114-34-7); (M+NA)+LyxoseME19526465550-0.719150.0535
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]2-Amino-2-deoxy-D-mannoseME1952653034366-0.894179.0778
D-MANNOSAMINE (CAS# 14307-02-9); (M+NA)+2-Amino-2-deoxy-D-mannoseME1952663034366-0.627179.0798
D-ORNITHINE (CAS# 348-66-3); (M+H)+D-OrnithineME1952676262-0.55132.0898
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]PsicoseME19526890008-0.713180.0647
DUMP (CAS# 964-26-1); (M+H)+dUMPME19529365063-1.009308.0437
DUMP (CAS# 964-26-1); (M+NA)+dUMPME19529465063-0.854308.0386
ELAIDIC ACID (CAS# 112-79-8); (M+H)+Elaidic acidME195295637517-22.931282.256
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME195296637517-22.813282.2571
EPIANDROSTERONE (CAS# 481-29-8); (M+H)+[-H2O]EpiandrosteroneME195297441302-18.365290.2224
EPIANDROSTERONE (CAS# 481-29-8); (M+NA)+EpiandrosteroneME195298441302-18.482290.2258
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ErythritolME195299222285-0.866122.0581
ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+beta-EstradiolME1953005757-16.401272.1798
ESTRONE (CAS# 53-16-7); (M+H)+EstroneME1953015870-16.335270.1609
ESTRONE (CAS# 53-16-7); (M+NA)+EstroneME1953025870-16.236270.1601
ETHANOLAMINE (CAS# 141-43-5); (M+NA)+EthanolamineME195303700-0.92961.0532
ETHYL 3-UREIDOPROPIONATE (CAS# 198879-21-9); (M+H)...Ethyl 3-(carbamoylamino)propanoateME1953043613685-3.292160.0845
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+Ethylmalonic acidME19530511756-2.982132.0429
FERULATE (CAS# 1135-24-6); (M+H)+trans-Ferulic acidME195306445858-7.975194.0598
FERULATE (CAS# 1135-24-6); (M+H)+[-H2O]trans-Ferulic acidME195307445858-7.942194.0577
FERULATE (CAS# 1135-24-6); (M+NA)+trans-Ferulic acidME195308445858-8.224194.0598
FOLIC ACID (CAS# 59-30-3); (M+H)+Folic acidME1953096037-5.782441.1438
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME1953105984-0.734180.064
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+GalactitolME19531111850-0.655182.078
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+GalactitolME19531211850-0.589182.0782
GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O]Galacturonic acidME19531384740-0.786194.043
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+gamma-ButyrolactoneME1953147302-1.97786.0372
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME195315123938-0.903250.0641
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME195316123938-0.728250.0636
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+gamma-Linolenic acidME1953175280933-22.841278.2225
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+Gibberellin A3ME1953186466-8.35346.1409
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+Gibberellin A3ME1953196466-8.484346.144
GLUCONIC ACID (CAS# 526-95-4); (M+NA)+Gluconic acidME19532010690-0.668196.0577
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+NA)+Glucosamine 6-phosphateME195321439217-0.809259.0481
GLUCOSE (CAS# 50-99-7); (2M+NA)+GlucoseME1953225793-0.66180.0638
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME1953235793-0.713180.0647
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME1953245793-0.745180.0639
GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+Glucuronic acidME19532594715-0.749194.0429
GLUTAMATE (CAS# 56-86-0); (M+H)+Glutamic acidME19532633032-0.679147.0531
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME19532733032-0.671147.0531
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME1953285961-0.654146.0698
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME195329124886-1.355612.1522
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME195330124886-1.361612.1554
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME1953319548796-20.392449.3147
GLYCOCHOLATE (CAS# 475-31-0); (2M+H)+Glycocholic acidME19533210140-18.898465.309
GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+Glycocholic acidME19533310140-18.762465.3045
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+Glycocholic acidME19533410140-18.863465.3092
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]Glycocholic acidME19533510140-18.905465.3095
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+Glycocholic acidME19533610140-18.869465.3111
GUAIFENESIN (CAS# 93-14-1); (M+H)+GuaifenesinME1953373516-7.566198.0875
GUANINE (CAS# 73-40-5); (2M+NA)+GuanineME195338764-0.92151.049
GUANINE (CAS# 73-40-5); (M+H)+GuanineME195339764-0.994151.049
GUANINE (CAS# 73-40-5); (M+NA)+GuanineME195340764-0.915151.0494
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+GMPME1953436804-0.993363.0599
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME1953416802-1.818283.0939
GUANOSINE (CAS# 118-00-3); (M+NA)+GuanosineME1953426802-1.823283.0928
HIPPURATE (CAS# 495-69-2); (M+H)+Hippuric acidME195344464-4.813179.0595
HIPPURATE (CAS# 495-69-2); (M+NA)+Hippuric acidME195345464-4.807179.059
HISTAMINE (CAS# 51-45-6); (M+H)+HistamineME195346774-0.7111.0792
HOMOGENTISATE (CAS# 451-13-8); (M+H)+Homogentisic acidME195347780-2.132168.0412
HOMOSERINE (CAS# 672-15-1); (M+H)+HomoserineME19534812647-0.668119.0587
HOMOSERINE (CAS# 672-15-1); (M+NA)+HomoserineME19534912647-0.652119.059
HOMOVANILLATE (CAS# 306-08-1); (M+H)+Homovanillic acidME1953501738-5.693182.0566
HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+Hyodeoxycholic acidME1953515283820-20.108392.293
HYPOXANTHINE (CAS# 68-94-0); (M+H)+HypoxanthineME195352790-1.109136.0389
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+HypoxanthineME195353790-1.1136.0387
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)...-ME19535410444113-12.991236.1039
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA...-ME19535510444113-12.984236.1057
IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M+H)+Imidazoleacetic acidME19535696215-0.725126.0427
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME195357800-1.813159.0697
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+Indoleacetic acidME195358802-8.377175.0647
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+Indoleacetic acidME195359802-8.378175.0647
INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+IndolepyruvateME195360803-10.5203.0582
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+IMPME1953638582-0.997348.0437
INOSINE (CAS# 58-63-9); (M+H)+InosineME1953616021-1.817268.082
INOSINE (CAS# 58-63-9); (M+NA)+InosineME1953626021-1.817268.0817
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME1953646306-1.596131.0953
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME1953656306-1.558131.0953
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+Jasmonic acidME1953665281166-13.13210.1256
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+Jasmonic acidME1953675281166-13.131210.126
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME195368161166-2.212208.0833
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+2-Aminobenzoic acidME195384227-5.358138.0459
LACTOSE (CAS# 63-42-3); (M+K)+LactoseME195385440995-0.682342.1195
LACTOSE (CAS# 63-42-3); (M+NA)+LactoseME195386440995-0.714342.1175
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+AllothreonineME19536999289-0.668119.0587
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME19537099289-0.711119.0575
L-ARGININE (CAS# 74-79-3); (M+H)+ArginineME1953716322-0.637174.11
L-ARGININE (CAS# 74-79-3); (M+NA)+ArginineME1953726322-0.625174.1101
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME19537316217579-0.639176.1066
LAURIC ACID (CAS# 143-07-7); (M+NA)+Lauric acidME1953873893-18.236200.1757
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+CAR 12:0ME195388168381-17.931343.271
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+CAR 12:0ME195389168381-17.935343.2695
L-CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME19537410917-0.678161.106
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME1953906106-1.622131.0952
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME1953916106-1.62131.0955
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+LTB4ME1953925280492-20.624336.2296
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME1953935280492-20.72336.2283
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+LTB4ME1953945280492-20.839336.2301
L-GULONATE (CAS# 6322-07-2); (M+H)+[-H2O]Gulonic acidME195375152304-0.721196.0576
L-GULONATE (CAS# 6322-07-2); (M+NA)+Gulonic acidME195376152304-0.668196.0577
L-GULONATE (CAS# 6322-07-2); (M+NA)+[-H2O]Gulonic acidME195377152304-0.774196.0586
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME1953786274-0.691155.0697
L-HISTIDINE (CAS# 71-00-1); (M+NA)+HistidineME1953796274-0.637155.0701
L-HISTIDINOL (CAS# 4836-52-6); (M+H)+L-HistidinolME195380165271-0.534141.089
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME1953959903-22.448376.3009
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+NA)...Methionine sulfoximineME19538189034-0.815180.0567
LOPERAMIDE (CAS# 34552-83-5); (M+H)+LoperamideME1953963955-15.006476.227
L-ORNITHINE (CAS# 70-26-8); (M+H)+OrnithineME1953826262-0.55132.0898
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+TryptophanME19538316217285-3.621206.0858
LUMICHROME (CAS# 1086-80-2); (M+NA)+LumichromeME1953975326566-10.892242.0826
LYSINE (CAS# 56-87-1); (M+H)+LysineME1953985962-0.549146.1048
LYSINE (CAS# 56-87-1); (M+NA)+LysineME1953995962-0.566146.1047
MALATE (CAS# 636-61-3); (M+NA)+Malic acidME195400222656-0.83134.0206
MALEAMATE (CAS# 557-24-4); (M+H)+MaleamateME1954015280451-0.82115.0266
MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME195402439186-0.714342.119
MANNITOL (CAS# 69-65-8); (M+H)+MannitolME1954036251-0.691182.078
MANNITOL (CAS# 69-65-8); (M+NA)+MannitolME1954046251-0.619182.0802
MELANIN (CAS# 8049-97-6); (M+H)+MelaninME1954056325610-1.367318.0612
MELIBIOSE (CAS# 585-99-9); (M+K)+MelibioseME195406440658-0.682342.1195
MELIBIOSE (CAS# 585-99-9); (M+NA)+MelibioseME195407440658-0.714342.1175
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME1954086137-1.037149.0515
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME19540994214-0.782194.0807
METHYLGUANIDINE (CAS# 471-29-4); (M+H)+MethylguanidineME19541310111-0.66273.0639
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+Indole-3-methyl acetateME19541074706-11.65189.0787
METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+Indole-3-methyl acetateME19541174706-11.648189.08
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME1954125281929-16.027224.1395
METHYLMALONATE (CAS# 516-05-2); (M+NA)+Methylmalonic acidME195414487-1.305118.0266
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+Mevalonic acidME195415439230-1.818148.0746
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+Monomethyl glutaric acidME19541673917-3.544146.0584
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME195417892-0.667180.0638
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+N1-AcetylspermineME195454916-0.661244.2249
N6-(DELTA2-ISOPENTENYL)-ADENINE (CAS# 2365-40-4); ...N6-IsopentenyladenineME19545592180-7.881203.1154
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+N-Acetyl-D-glucosamineME195418446101-0.793221.0887
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+N-Acetylglutamic acidME195421185-1.321189.0651
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME195422185-1.31189.0647
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME195423448580-4.075191.0622
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H...N-AcetylmethionineME195424448580-4.071191.0606
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME195425448580-4.071191.0622
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+N-AcetylserineME19542665249-0.723147.0544
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME19542765249-0.822147.0532
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+N-AcetylserineME19542865249-0.7147.0532
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+N-Acetyl-D-tryptophanME195419439917-7.953246.1002
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+N-Acetyl-D-tryptophanME195420439917-7.948246.1014
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+N-Acetyl-D-galactosamineME19543835717-0.793221.0887
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+N-AcetylalanineME19542988064-1.437131.0587
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]N-AcetylalanineME19543088064-1.287131.059
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME19543188064-1.458131.0586
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-...N-Acetylaspartic acidME19543265065-0.85175.0472
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+N-Acetylaspartic acidME19543365065-0.988175.0463
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+NA)+N-AcetylcysteineME19543412035-3.595324.0438
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+N-AcetylleucineME19543575619-7.132173.1039
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME19543675619-7.178173.1055
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+N-AcetylphenylalanineME19543774839-7.707207.0911
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+N-Acetylneuraminic acidME195439439197-0.814309.1075
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+N-Acetylneuraminic acidME195440439197-0.717309.1054
N-ACETYLSEROTONIN (CAS# 1210-83-9); (2M+H)+N-AcetylserotoninME195441903-5.008218.1072
NAD (CAS# 53-84-9); (M+H)+NAD+ME1954565893-0.927663.1103
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H...N-AcetylasparagineME19544299715-0.658174.0628
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME19544392907-0.801188.116
NAPROXEN (CAS# 22204-53-1); (M+H)+NaproxenME195457156391-15.688230.0943
NAPROXEN (CAS# 22204-53-1); (M+NA)+NaproxenME195458156391-15.728230.095
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (2M+NA)+GlucosamineME19544413998612-4.05279.1307
N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+NA)+GlucosamineME19544513998612-3.373279.1329
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME19544613017-7.936127.0993
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME195459936-1.07122.048
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+N...Nicotinamide ribotideME19546014180-0.62334.0598
NICOTINATE (CAS# 59-67-6); (M+H)+Nicotinic acidME195461938-0.969123.0328
NICOTINE (CAS# 54-11-5); (M+H)+NicotineME195462157672-1.281162.115
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+N-Methyl-D-aspartic acidME1954474376-0.684147.0531
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+N-Methyl-D-aspartic acidME1954484376-0.664147.0532
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2...N-Methyl-glutamic acidME195449439377-1.755161.0695
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME1954505570-0.7137.0466
N-METHYLTRYPTAMINE (CAS# 61-49-4); (M+NA)+N-MethyltryptamineME1954516088-3.749174.1147
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+N-NitrosodiethanolamineME19545214223-0.823134.0695
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+N-Oleoyl glycineME1954536436908-22.66339.275
NONANOATE (CAS# 112-05-0); (M+NA)+Pelargonic acidME1954638158-13.199158.1301
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]Xi-NorepinephrineME195464951-0.721169.0725
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME19546521236-1.622131.0952
NORMETANEPHRINE (CAS# 0); (M+H)+NormetanephrineME195466688100-2.47183.0879
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]NormetanephrineME195467688100-2.523183.0897
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME19546965098-0.878117.0798
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME19546865098-0.887117.0788
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME19547018230-0.939203.116
OLEIC ACID (CAS# 112-80-1); (M+H)+Oleic acidME195472445639-22.518282.2533
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME195473445639-22.542282.2565
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H...12-Hydroxy lauric acidME19547479034-16.747216.1744
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME1954757018721-1.078289.1255
OROTATE (CAS# 65-86-1); (M+H)+Orotic acidME195476967-0.976156.0165
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+o-SuccinylhomoserineME195471439406-0.661219.0727
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME19547765359-1.338612.1528
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME19547865359-1.334612.1536
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME195479439559-0.714342.1175
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME19548011953816-21.341399.3342
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+CAR 16:0ME19548111953816-21.343399.3319
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME1954826613-3.273219.1106
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME1954836613-3.274219.112
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME1954844687-4.295180.0652
PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2]PenicillamineME1954855852-1.143149.0501
PHENYL ACETATE (CAS# 122-79-2); (M+H)+Phenyl acetateME195486999-3.916136.0535
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+Phenylacetic acidME195487999-3.919136.0535
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME1954886140-2.523165.0793
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME1954896140-2.523165.0794
PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+2-HydroxyphenethylamineME1954901000-1.422137.0836
PHTHALATE (CAS# 88-99-3); (M+NA)+Phthalic acidME1954911017-4.838166.0262
PICOLINIC ACID (CAS# 98-98-6); (M+H)+Picolinic acidME1954921018-0.947123.0328
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME195493164619-0.782194.0807
PIPECOLATE (CAS# 535-75-1); (M+H)+Pipecolic acidME195494849-0.8129.0792
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME195495849-0.636129.078
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+PorphobilinogenME1954961021-1.889226.0956
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME19549783228-0.744162.102
PROGESTERONE (CAS# 57-83-0); (M+H)+ProgesteroneME1954985994-19.807314.2216
PROLINE (CAS# 147-85-3); (M+H)+ProlineME195499145742-0.703115.0635
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME195500145742-0.705115.0638
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+PGE2ME1955015280360-16.797352.2233
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O]PGE2ME1955025280360-16.847352.2221
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+PGE2ME1955035280360-16.855352.2236
PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ProtoporphyrinME1955044971-22.884562.2572
PURINE (CAS# 120-73-0); (M+NA)+PurineME1955051044-1.102120.0424
PUTRESCINE (CAS# 110-60-1); (M+H)+PutrescineME1955061045-0.5588.0997
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME1955071050-0.999167.058
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]PyridoxalME1955081050-1.167167.0594
PYRIDOXAMINE (CAS# 85-87-0); (M+H)+PyridoxamineME1955091052-0.571168.0884
PYRIDOXINE (CAS# 65-23-6); (M+H)+PyridoxineME1955101054-1.105169.0747
QUINATE (CAS# 77-95-2); (M+NA)+Quinic acidME1955116508-0.759192.0624
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+2-HydroxyquinolineME1955126038-7.667145.053
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+2-HydroxyquinolineME1955136038-7.686145.0534
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+...MG 14:0ME19551479050-22.141302.2456
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME19551579050-22.149302.2467
RAFFINOSE (CAS# 512-69-6); (M+K)+RaffinoseME195516439242-0.762504.1731
RAFFINOSE (CAS# 512-69-6); (M+NA)+RaffinoseME195517439242-0.766504.1704
RETINOATE (CAS# 302-79-4); (M+H)+Retinoic acidME195518444795-20.355300.2062
RIBITOL (CAS# 488-81-3); (M+NA)+RibitolME19551994154-0.631152.0679
RIBOFLAVIN (CAS# 83-88-5); (M+H)+RiboflavinME195520493570-7.596376.1404
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+RiboflavinME195521493570-7.592376.14
RIBOSE (CAS# 50-69-1); (M+NA)+RiboseME1955225779-0.733150.0535
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME195090440473-0.72198.0653
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME195091440473-0.675198.0641
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME195523439155-1.513384.1221
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+S-AdenosylmethionineME19552434755-0.799398.1381
SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+Salicyluric acidME19552510253-6.333195.0529
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME1955261088-0.71189.0479
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+SelenocystamineME195527115119-0.543247.931
SERINE (CAS# 56-45-1); (M+H)+SerineME195528617-1.011105.0427
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]Shikimic acidME1955298742-0.81174.0544
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME195530439285-0.694257.1032
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME1955311102-0.561145.158
SPERMIDINE (CAS# 124-20-9); (M+NA)+SpermidineME1955321102-0.573145.1578
SPERMINE (CAS# 71-44-3); (M+H)+SpermineME1955331103-0.778202.2165
SPHINGANINE (CAS# 764-22-7); (M+H)+SphinganineME195534644260-20.94301.2956
SPHINGANINE (CAS# 764-22-7); (M+NA)+SphinganineME195535644260-21.026301.2953
SPHINGOSINE (CAS# 123-78-4); (M+H)+SphingosineME1955365280335-20.243299.2801
STACHYOSE (CAS# 54261-98-2); (M+K)+StachyoseME195537439531-0.726666.226
STACHYOSE (CAS# 54261-98-2); (M+NA)+StachyoseME195538439531-0.725666.2222
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]Suberic acidME19553910457-8.237174.0875
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME19554010457-8.237174.0902
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME1955415988-0.714342.119
TAURINE (CAS# 107-35-7); (M+H)+TaurineME1955421123-0.703125.015
TAURINE (CAS# 107-35-7); (M+K)+TaurineME1955431123-0.517125.0135
TAURINE (CAS# 107-35-7); (M+NA)+TaurineME1955441123-0.652125.0145
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2...Taurochenodeoxycholic acidME195545387316-20.49499.2974
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+Taurochenodeoxycholic acidME195546387316-20.246499.2961
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]Taurocholic acidME1955476675-18.316515.2923
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+Taurocholic acidME1955486675-18.279515.2929
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]Taurolithocholic acidME195549439763-22.13483.3061
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+Taurolithocholic acidME195550439763-21.919483.3035
THEOBROMINE (CAS# 83-67-0); (M+H)+TheobromineME1955515429-3.373180.0664
THEOBROMINE (CAS# 83-67-0); (M+NA)+TheobromineME1955525429-3.512180.0653
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+TheophyllineME1955532153-4.284180.0652
THIAMIN (CAS# 59-43-8); M+ThiamineME1955541130-0.676265.1139
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]ThiamineME1955551130-0.667265.1129
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME1955566288-0.944119.0572
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+TXB2ME1955575283137-16.815370.238
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O]TXB2ME1955585283137-16.797370.2339
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+TMPME19556012803287-1.703322.0566
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+NA)...TMPME19556112803287-1.565322.0597
THYMIDINE (CAS# 50-89-5); (M+NA)+ThymidineME1955595789-2.751242.0914
THYMINE (CAS# 65-71-4); (M+H)+ThymineME1955621135-1.72126.0433
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME195563638678-1.44362.1696
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME195564638678-1.254362.1725
THYROXINE (CAS# 51-48-9); (M+H)+ThyroxineME1955655819-16.2776.6907
TRANS-3'-HYDROXYCOTININE (CAS# 34834-67-8); (M+NA)...trans-3-HydroxycotinineME195566107963-0.698192.0882
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]1,2,3-Propanetricarboxylic acidME19556714925-1.093176.0311
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+TrimethylamineME1955681146-0.71159.0732
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME1955696305-3.62204.0894
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME1955706305-3.62204.0894
TYRAMINE (CAS# 51-67-2); (M+H)+TyramineME1955715610-1.388137.0829
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME1955726057-1.335181.0742
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME1955736057-1.335181.0735
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+Uracil-5-carboxylic acidME1955756971263-0.976156.0165
URACIL (CAS# 66-22-8); (M+H)+UracilME1955741174-0.958112.0266
URATE (CAS# 69-93-2); (M+H)+Uric acidME1955761175-1.031168.0289
URATE (CAS# 69-93-2); (M+NA)+Uric acidME1955771175-1.105168.0293
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+NA)+UMPME1955806030-0.876324.0363
URIDINE (CAS# 58-96-8); (M+H)+UridineME1955786029-1.351244.0694
URIDINE (CAS# 58-96-8); (M+NA)+UridineME1955796029-1.346244.0705
UROCANATE (CAS# 104-98-3); (M+H)+Urocanic acidME195581736715-1.012138.0426
URSODIOL (CAS# 128-13-2); (M+H)+[-H2O]Ursodeoxycholic acidME19558231401-21.641392.291
URSODIOL (CAS# 128-13-2); (M+NA)+Ursodeoxycholic acidME19558331401-21.611392.2931
VALINE (CAS# 72-18-4); (M+H)+ValineME1955846287-0.882117.0788
VALINE (CAS# 72-18-4); (M+NA)+ValineME1955856287-0.837117.0781
VITAMIN B12 (CAS# 68-19-9); (M+2H)+2Vitamin B12ME195586118701016-7.1421354.5779
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME1955871188-1.28152.0325
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME19558864959-2.276284.0782
XANTHOSINE (CAS# 146-80-5); (M+NA)+XanthosineME19558964959-2.229284.0774
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+Xanthurenic acidME1955905699-4.61205.0384
XANTHURENIC ACID (CAS# 59-00-7); (M+NA)+Xanthurenic acidME1955915699-4.592205.0376
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME195592449093-3.899219.1126


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