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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 acidME2092276991989-13.666188.1398
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-11-DeoxycortisolME209228440707-15.509346.2139
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-11-DeoxycortisolME209229440707-15.508346.214
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-PC 16:0_18:0ME20923218631368-25.224761.5999
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-LPC 16:0ME209230460602-22.246495.3344
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME209231460602-22.244495.3322
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME2092339547068-22.713481.3158
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-1-MethyladenosineME20922527476-3.329281.1106
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-1-Methyluric acidME20922669726-2.279182.0429
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-LPC 20:0ME20924324779473-22.818551.3932
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-LPC 20:0ME20924424779473-23.075551.3983
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-2-Deoxy-glucoseME209235439268-0.722164.0691
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-2-Deoxy-glucoseME209236439268-0.697164.0673
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-DeoxyguanosineME209234187790-1.605267.0992
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME209237853180-3.556118.0629
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME20923811427-3.429150.0355
2-HYDROXYBUTYRATE (CAS# ); (M-H)-2-Hydroxybutyric acidME20923911266-1.605104.0474
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME20924012046-3.648146.0579
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME209241643798-1.999130.0268
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-Oxoadipic acidME20924271-1.231160.0365
3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-...3-(2-Hydroxyphenyl)propanoic acidME209245873-7.967166.0617
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME2092469378-3.801182.0574
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME20925792787-20.826318.2584
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME2092471662-1.641162.0524
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-3-HydroxybenzaldehydeME209248101-5.06122.0379
3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)-3-Hydroxybenzoic acidME2092497420-5.154138.0309
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-3-Hydroxyphenylacetic acidME20925012122-8.311152.0465
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)-Hydroxypyruvic acidME209251964-0.715104.0113
3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)-3-MethoxytyrosineME2092529307-2.08211.0824
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME20925312284-3.648146.0579
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME20925412292-5.772160.0732
3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)-NitrotyrosineME20925565124-2.59226.0593
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-3-Phosphoglyceric acidME209256439183-0.759185.9915
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-4-Acetamidobutanoic acidME20925818189-1.885145.0727
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-Paracetamol sulfateME20925983939-2.42231.0202
4-COUMARATE (CAS# 501-98-4); (M-H)-cis-p-Coumaric acidME209260637542-7.058164.0468
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME2092613845-5.03189.041
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-4-HydroxybenzaldehydeME209262126-5.06122.0379
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-4-Hydroxybenzoic acidME209263135-4.181138.031
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-4-Hydroxyphenyl acetateME209264127-4.777152.0478
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME20926570-4.801130.063
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME20926670-4.801130.063
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-4-NitrocatecholME2092673505109-5.497155.0215
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME209268980-7.174139.0268
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-4-Pyridoxic acidME2092696723-1.953183.0529
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME209272138-0.882117.0782
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-5-Hydroxy-tryptophanME209273439280-1.83220.0835
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-5-Methyl-THFME2092749825434-3.763459.1846
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME209270439176-4.538297.0902
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME209271439176-4.575297.0907
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME2092757405-1.168129.0424
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-5-ValerolactoneME20927610953-1.621100.052
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME209277385-5.772160.0732
ACETOACETATE (CAS# 541-50-4); (M-H)-Acetoacetic acidME20927896-2.753102.0321
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME2092796083-0.883347.0601
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)...Adenosine phosphosulfateME20928010238-0.624427.0222
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME209281196-3.648146.0579
ALLANTOIN (CAS# 97-59-6); (M-H)-AllantoinME209282439714-0.699158.0438
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME209283439507-1.634180.0641
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H...2-Hydroxyisobutyric acidME209284440873-1.605104.0474
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-2-Oxoglutaric acidME20928551-0.947146.0216
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME2092865280934-22.888278.2219
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME20928710467-23.484312.3011
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME209288444899-22.738304.2402
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME2092892266-10.85188.1046
BEHENIC ACID (CAS# 112-85-6); (M-H)-Behenic acidME2092908215-24.119340.3323
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-BenzaldehydeME209291240-4.778106.0423
BENZOATE (CAS# 65-85-0); (M-H)-Benzoic acidME209292243-5.06122.0379
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85...AnserineME209293112072-0.605240.1214
BETA-CAROTENE (CAS# 7235-40-7); (M-H)-beta-CaroteneME2092945280489-22.875536.4329
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME209295439186-0.72342.1171
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME209296439186-0.568342.1164
BIOTIN (CAS# 58-85-5); (M-H)-BiotinME20929711966127-6.35244.0894
BOC-LYS-OH (CAS# 13734-28-6); (M-H)--ME2092982733284-4.731246.1589
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME20929946891735-22.874643.5019
CATECHOL (CAS# 120-80-9); (M-H)-PyrocatecholME209300289-2.509110.0368
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME209301294-0.72342.1171
CHOLATE (CAS# 81-25-4); (2M-H)-Cholic acidME209302221493-20.417408.2873
CHOLATE (CAS# 81-25-4); (M+CL)-Cholic acidME209303221493-20.418408.287
CHOLATE (CAS# 81-25-4); (M-H)-Cholic acidME209304221493-20.417408.2875
CINNAMIC ACID (CAS# 140-10-3); (M-H)-trans-Cinnamic acidME209305444539-11.659148.0515
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cis-Gondoic acidME2093065282768-23.29310.2865
CIS-ACONITATE (CAS# 585-84-2); (M-H)-cis-Aconitic acidME209307643757-1.196174.0165
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME2093085282761-22.964282.2559
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME209309688597-3.973219.112
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME209310688597-3.973219.112
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME209311441696-1.433148.0369
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME209312311-1.065192.0271
CITRULLINE (CAS# 372-75-8); (M-H)-CitrullineME2093139750-0.685175.0961
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-CorticosteroneME2093145753-15.509346.2139
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-CorticosteroneME2093155753-15.508346.214
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME20931615091-10.85142.0987
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+C...CDP-cholineME20931813804-0.853488.1082
CYTIDINE (CAS# 65-46-3); (M+CL)-CytidineME2093176175-0.905243.0874
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME20931966308-0.734150.0524
DECANOATE (CAS# 334-48-5); (M-H)-Capric acidME2093262969-19.922172.1458
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-L-Dehydroascorbic acidME209327210328-0.678174.0161
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-L-Dehydroascorbic acidME209329210328-0.815174.0169
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-L-Dehydroascorbic acidME209328210328-1.078174.0177
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-DeoxyadenosineME20933013730-1.85251.1023
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)-Deoxycholic acidME209331222528-21.716392.2908
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)-Deoxycholic acidME209332222528-21.752392.2926
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME209333222528-21.751392.2898
DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)-DeoxycytidineME20933413711-0.959227.0889
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME20933513711-0.716227.0891
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-DeoxyuridineME20933613712-1.684228.0748
DEOXYURIDINE (CAS# 951-78-0); (M-H)-DeoxyuridineME20933813712-1.726228.0731
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-DeoxyuridineME20933713712-1.743228.0725
DGMP (CAS# 902-04-5); (M-H)-dGMPME2093396994968-0.995347.0607
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME209340650-2.10286.0364
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME20932065550-0.716150.0541
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME20932265550-0.689150.0524
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME20932165550-0.719150.0524
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME209341445580-22.728328.2402
D-ORNITHINE (CAS# 348-66-3); (M-H)-D-OrnithineME2093236262-0.683132.0888
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME20932490008-0.687180.0641
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME20932590008-0.687180.0641
DUMP (CAS# 964-26-1); (M-H)-dUMPME20934265063-1.005308.0412
EDTA (CAS# 60-00-4); (M-H)-Edetic acidME2093436049-1.27292.091
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME209344637517-22.964282.2559
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-24-epi-BrassinolideME209345115196-19.888480.345
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...24-epi-BrassinolideME209346115196-19.887480.345
ERUCIC ACID (CAS# 112-86-7); (M-H)-cis-Erucic acidME2093475281116-23.525338.3177
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-PhosphoethanolamineME2093481015-1.007141.02
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME20934911756-2.774132.0418
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME2093505984-0.687180.0641
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME2093515984-0.657180.0634
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME209352444972-1.305116.0114
GALACTARATE (CAS# 526-99-8); (M-H)-Galactaric acidME2093533037582-0.828210.0362
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-Galacturonic acidME20935484740-0.692194.0409
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME2093557302-2.10286.0364
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME2093565280933-22.888278.2219
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-Gibberellin A3ME2093576466-8.601346.1405
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-Gibberellin A3ME2093586466-8.602346.1418
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-Gibberellin A3ME2093596466-8.601346.1415
GLUCARIC ACID (CAS# 87-73-0); (M-H)-Glucaric acidME20936133037-0.828210.0362
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME20936033037-0.757210.039
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME20936210690-0.734196.0584
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]GlucoseME2093635793-0.717180.0643
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]GlucoseME2093645793-0.567180.0636
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME2093655793-0.687180.0641
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-Glucuronic acidME20936694715-0.779194.0441
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME20936794715-0.692194.0409
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME2093685961-0.665146.0695
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME209369743-2.103132.0419
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME209370124886-1.417612.1498
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME20937179014-1.64190.0313
GLYCERATE (CAS# 473-81-4); (M-H)-Glyceric acidME209372439194-0.73106.027
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME2093732526-0.738172.013
GLYCINE (CAS# 56-40-6); (M-H)-GlycineME209374750-0.65875.0325
GLYCOCHOLATE (CAS# 475-31-0); (2M-H)-Glycocholic acidME20937510140-18.947465.3045
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-Glycocholic acidME20937610140-18.942465.3089
GLYOXYLATE (CAS# 298-12-4); (M-H)-Glyoxylic acidME209377760-0.73374.001
GUANINE (CAS# 73-40-5); (M-H)-GuanineME209378764-1.063151.0483
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+GMPME2093806804-0.815363.056
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME2093816804-1.026363.0577
GUANOSINE (CAS# 118-00-3); (M+CL)-GuanosineME2093796802-1.613283.0937
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME20938210465-23.039270.2547
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-Cerotic acidME20938310469-25.658396.3961
HIPPURATE (CAS# 495-69-2); (M-H)-Hippuric acidME209384464-4.892179.058
HOMOVANILLATE (CAS# 306-08-1); (M-H)-Homovanillic acidME2093851738-5.746182.0563
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME2093865283820-22.856392.2946
HYPOTAURINE (CAS# 300-84-5); (M-H)-HypotaurineME209387107812-0.666109.0205
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-Indoleacetic acidME209388802-8.511175.0629
INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)-IDPME2093916831-0.852428.0153
INOSINE (CAS# 58-63-9); (M+CL)-InosineME2093896021-1.663268.0833
INOSINE (CAS# 58-63-9); (M-H)-InosineME2093906021-1.882268.08
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME2093925318532-0.757192.0274
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME2093936306-1.637131.0941
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME209394811-1.783130.0268
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-Jasmonic acidME2093955281166-13.265210.1241
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-Jasmonic acidME2093965281166-13.265210.1256
KYNURENINE (CAS# 343-65-7); (M-H)-KynurenineME209397161166-2.274208.0829
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME209409227-5.458138.0444
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME209410440995-0.72342.1171
LACTOSE (CAS# 63-42-3); (M-H)-LactoseME209411440995-0.659342.1165
LANTHIONINE (CAS# 3183-08-2); (M-H)-LanthionineME209412102950-0.799208.0536
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME2093986322-0.649174.1113
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (...-ME20939916217579-0.665176.1042
LAURIC ACID (CAS# 143-07-7); (M-H)-Lauric acidME2094133893-21.821200.1769
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME2094146106-1.637131.0941
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-LTB4ME2094155280492-20.649336.2293
L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O]Gulonic acidME209400152304-0.802196.06
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME209402152304-0.734196.0584
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]Gulonic acidME209401152304-0.716196.0583
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME2094036274-0.653155.0697
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME20941611197-24.779368.3639
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME2094175280450-22.761280.2403
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-Methionine sulfoximineME20940489034-0.56180.0585
L-ORNITHINE (CAS# 70-26-8); (M-H)-OrnithineME2094056262-0.683132.0888
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-RhamnoseME20940625310-0.722164.0691
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-RhamnoseME20940725310-0.697164.0673
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-TryptophanME20940816217285-3.716206.0847
LYSINE (CAS# 56-87-1); (M-H)-LysineME2094185962-0.624146.1047
MALATE (CAS# 97-67-6); (M-H)-Malic acidME209419222656-0.852134.0217
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME209420444266-1.023116.0118
MALONATE (CAS# 141-82-2); (M-H)-Malonic acidME209421867-0.715104.0113
MALONIC ACID-D4 (CAS# 813-56-9); (M-H)-Malonic acidME209422867-0.714108.0367
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME209423439186-0.72342.1171
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME209424439186-0.568342.1164
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME20942511914-5.992152.0464
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME209426440658-0.72342.1171
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME209427440658-0.568342.1164
METHIONINE (CAS# 63-68-3); (M-H)-MethionineME2094286137-1.055149.05
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME20942994214-1.032194.0782
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME20943094214-0.684194.0778
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME209431487-1.388118.0267
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME20943273917-3.648146.0579
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME20943311005-22.498228.2081
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME2094345281119-22.077226.1929
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+CL)-N1-AcetylspermineME209448916-0.742244.2279
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-Acetyl-D-glucosamineME209435446101-0.708221.088
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME209438448580-4.145191.0603
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME20943653477792-0.708221.088
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-N-Acetyl-D-tryptophanME209437439917-8.067246.0998
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-Acetyl-D-galactosamineME20944335717-0.708221.088
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-N-AcetylglycineME2094441097-0.976117.0427
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME20943988064-1.559131.0578
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-N-AcetylcysteineME20944012035-3.697324.0451
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME20944175619-7.281173.1048
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-N-AcetylphenylalanineME20944274839-7.823207.0882
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME209445439197-0.802309.1034
NAD (CAS# 53-84-9); (M-H)-NAD+ME2094495893-0.845663.1084
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME2094505281120-24.203366.3487
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052...Nicotinamide purin-6-ol-dinucleotideME209451440334-0.875664.0878
NICOTINATE (CAS# 59-67-6); (M-H)-Nicotinic acidME209452938-0.973123.0323
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-N-NitrosodiethanolamineME20944614223-1.21134.0693
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-N-Oleoyl glycineME2094476436908-22.253339.275
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME20945321236-1.665131.0942
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME209454445639-22.964282.2559
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H...12-Hydroxy lauric acidME20945579034-17.13216.1715
OROTATE (CAS# 65-86-1); (M-H)-Orotic acidME209456967-0.794156.0163
OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O]Oxaloacetic acidME209457970-0.726132.0058
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME20945865359-1.417612.1498
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME209459439559-0.72342.1171
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME209460439559-0.568342.1164
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME209461985-22.887256.2401
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME209462445638-22.624254.2243
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME2094636613-3.336219.1099
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME2094646613-3.321219.1104
PHENYL ACETATE (CAS# 122-79-2); (M-H)-Phenyl acetateME209466999-3.979136.0514
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenyl acetateME209465999-3.801136.0521
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME2094676140-2.59165.0787
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-Phenylpyruvic acidME209468997-5.434164.048
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-PhosphocreatineME2094699548602-0.874211.0353
PHTHALATE (CAS# 88-99-3); (M-H)-Phthalic acidME2094701017-5.336166.0269
PICOLINIC ACID (CAS# 98-98-6); (M-H)-Picolinic acidME2094711018-0.898123.0326
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME20947283228-0.584162.1003
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-PGE2ME2094735280360-16.89352.2218
PURINE (CAS# 120-73-0); (M-H)-PurineME2094741044-1.431120.0436
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME2094751060-0.87488.0168
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)...MG 14:0ME20947679050-22.223302.2471
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCO...MG 14:0ME20947779050-22.192302.2446
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME209478439242-0.719504.1665
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME209479444795-22.339300.2119
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-RiboflavinME209480493570-7.71376.1409
RIBOFLAVIN (CAS# 83-88-5); (M-H)-RiboflavinME209482493570-7.711376.1419
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-RiboflavinME209481493570-7.706376.1396
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-Ribose 5-phosphateME209484439167-0.75230.0199
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME2094835779-0.716150.0541
ROSMARINIC ACID (CAS# 20283-92-5); (M-H)-Rosmarinic acidME209485639655-10.085360.0879
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME209222440473-0.693198.0628
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME20922347-4.396130.063
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME209486439155-1.429384.1242
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME209487338-8.399138.0314
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-Salicyluric acidME20948810253-6.327195.053
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME2092241149667-0.877158.0312
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME2094895192-12.896202.12
SERINE (CAS# 56-45-1); (M-H)-SerineME209490617-0.66105.0429
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME209491439285-0.871257.1007
STACHYOSE (CAS# 54261-98-2); (M+CL)-StachyoseME209492439531-0.722666.2181
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME2094935281-23.222284.2711
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME20949410457-8.378174.0884
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME2094951110-1.364118.0267
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME2094965988-0.72342.1171
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME2094975988-0.568342.1164
TAURINE (CAS# 107-35-7); (M-H)-TaurineME2094981123-0.669125.0153
TEREPHTHALATE (CAS# 100-21-0); (M-H)-Terephthalic acidME2094997489-5.941166.0262
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-TXB2ME2095005283137-16.672370.2321
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]TXB2ME2095015283137-16.876370.232
THYMIDINE (CAS# 50-89-5); (M+CL)-ThymidineME2095025789-2.785242.0901
THYMIDINE (CAS# 50-89-5); (M-H)-ThymidineME2095045789-2.826242.0895
THYMIDINE (CAS# 50-89-5); (M+HCOO)-ThymidineME2095035789-2.802242.0898
THYMINE (CAS# 65-71-4); (M-H)-ThymineME2095051135-1.853126.0434
THYROXINE (CAS# 51-48-9); (M-H)-ThyroxineME2095065819-16.278776.6843
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME209507444212-1.196174.0165
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME2095085281127-22.964282.2559
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME20950914925-1.388176.0321
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME20951014925-1.246176.032
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-Tricosylic acidME20951117085-24.415354.3466
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME2095126305-3.717204.0886
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME2095136057-1.392181.0734
URATE (CAS# 69-93-2); (M-H)-Uric acidME2095141175-1.083168.0282
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME2095186030-1.063324.0338
URIDINE (CAS# 58-96-8); (M+CL)-UridineME2095156029-1.415244.0697
URIDINE (CAS# 58-96-8); (M-H)-UridineME2095176029-1.409244.0688
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME2095166029-1.41244.0673
UROCANATE (CAS# 104-98-3); (M-H)-Urocanic acidME209519736715-0.901138.0418
URSODIOL (CAS# 128-13-2); (M-H)-Ursodeoxycholic acidME20952131401-21.735392.2898
URSODIOL (CAS# 128-13-2); (M+HCOO)-Ursodeoxycholic acidME20952031401-21.646392.2922
VALINE (CAS# 72-18-4); (M-H)-ValineME2095226287-0.921117.0779
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME20952364959-2.349284.0744
XANTHURENIC ACID (CAS# 59-00-7); (M-H)-Xanthurenic acidME2095245699-4.6205.0361
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME209525135191-0.825150.0521
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME209526449093-3.973219.112
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME209527449093-3.973219.112


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 acidME2095336991989-13.26188.1396
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+11-DeoxycortisolME209534440707-15.497346.2134
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+PC 16:0_18:0ME20953718631368-25.745761.5876
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME20953818631368-25.749761.5977
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME209535460602-22.235495.3324
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME209536460602-22.358495.3329
18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+LPE 18:0ME2095399547068-22.602481.3184
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+LPE 18:0ME2095409547068-22.718481.3159
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME2095305460234-1.084101.0471
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME20953127476-3.064281.1146
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME2095325283468-22.736356.2932
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME20954824779473-23.111551.3989
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME20954944260127-28.179814.6966
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+2-Deoxy-glucoseME209542439268-0.729164.0691
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME209541187790-1.839267.0964
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME20954311427-3.45150.036
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+2-Hydroxybutyric acidME20954411266-1.549104.0473
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+[-H...2-Methylglutaric acidME20954512046-3.519146.0572
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+Citraconic acidME209546643798-2.59130.0259
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME2095479023-0.97587.069
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)...Hydroxyphenyllactic acidME2095509378-3.909182.0565
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA...Hydroxyphenyllactic acidME2095519378-3.892182.0574
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M...3-Amino-4-hydroxybenzoic acidME20955265083-1.27153.0413
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]3-Aminoisobutanoic acidME20955364956-1.827103.0635
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]3-DehydroshikimateME209554439774-1.214172.0377
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+3-DehydroxycarnitineME209555725-0.718145.1091
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA...3-Hydroxymethylglutaric acidME2095561662-1.524162.0535
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O...3-HydroxybenzaldehydeME209557101-4.893122.0369
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+3-Hydroxybenzyl alcoholME209558102-5.372124.0525
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+3-MethoxytyrosineME2095599307-2.071211.0854
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+[-H2O]Methylglutaric acidME20956012284-3.523146.0572
3-METHYL-2-BUTENAL (CAS# 107-86-8); (M+NA)+3-Methyl-2-butenalME20956161020-2.58184.058
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME20956212292-5.787160.0732
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+3-MethylxanthineME20956370639-2.328166.0483
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME20956418189-1.949145.0743
4-GUANIDINOBUTANOATE (CAS# 463-00-3 ); (M+H)+4-Guanidinobutanoic acidME209565500-0.909145.0863
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME2095663845-5.032189.0439
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4);...VanylglycolME209567688030-2.584184.0733
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+4-Hydroxyphenyl acetateME209568127-4.743152.0462
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)...KetoleucineME20956970-4.791130.0639
4-METHYLCATECHOL (CAS# 452-86-8); (M+H)+4-MethylcatecholME2095709958-2.411124.0513
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+4-Pyridoxic acidME2095716723-1.954183.0514
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]4-Pyridoxic acidME2095726723-1.951183.0544
4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+4-Pyridoxic acidME2095736723-1.947183.0524
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+4-Quinolinecarboxylic acidME20957410243-5.064173.0475
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME20958265728-24.629386.3548
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME209577138-0.798117.0792
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+5-MethylcytosineME20957865040-0.782125.0597
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+5-Methyl-THFME2095799825434-3.748459.187
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME209575439176-4.561297.0919
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME209576439176-4.562297.0917
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME2095807405-1.218129.043
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+5-ValerolactoneME20958110953-2.155100.0521
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME209583385-5.789160.0732
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME209584160511-3.615218.1046
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)...AcetaminophenME2095851983-3.076151.063
ACETOACETATE (CAS# 541-50-4); (M+H)+Acetoacetic acidME20958696-2.584102.0313
ADENINE (CAS# 73-24-5); (M+H)+AdenineME209587190-0.926135.0541
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+AMPME2095896083-1.241347.0631
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME2095906083-0.99347.0604
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME20958860961-1.839267.0964
AHBA (CAS# 76045-71-1); (M+H)+3-Amino-5-hydroxybenzoic acidME209591127115-1.27153.0413
ALANINE (CAS# 56-41-7); (M+H)+AlanineME2095925950-1.04489.0478
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]AlloseME209593439507-1.524180.0635
ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+alpha-TocopherolME20959414985-24.517430.3796
ANTHRANILATE (CAS# 118-92-3); (M+H)+2-Aminobenzoic acidME209595227-4.973137.0472
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME2095962266-10.851188.1058
BENZYLAMINE (CAS# 100-46-9); (M+H)+BenzylamineME2095977504-1.969107.0726
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME209598239-0.87889.0478
BETAINE (CAS# 107-43-7); (M+H)+BetaineME209599247-0.761117.0792
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME209600247-0.683117.0789
BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O]BilirubinME2096015280352-11.814584.269
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+Bis(2-ethylhexyl)phthalateME2096028343-23.135390.2787
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...Bis(2-ethylhexyl)phthalateME2096038343-23.136390.2776
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME20960446891735-23.488643.5012
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME20960546891735-23.205643.4967
CAFFEINE (CAS# 58-08-2); (M+NA)+CaffeineME2096062519-5.718194.0811
CATECHOL (CAS# 120-80-9); (M+H)+PyrocatecholME209607289-3.089110.0365
CHOLATE (CAS# 81-25-4); (2M+H)+Cholic acidME209608221493-20.407408.2878
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]Cholic acidME209609221493-20.408408.2872
CHOLATE (CAS# 81-25-4); (2M+NA)+Cholic acidME209610221493-20.408408.2877
CHOLATE (CAS# 81-25-4); (M+NA)+Cholic acidME209611221493-20.413408.2879
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME2096125997-24.629386.3548
CHOLINE (CAS# 62-49-7); M+CholineME209613305-0.69104.1078
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME2096141014-0.913183.0662
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+cis-Vaccenic acidME2096155282761-22.96282.2555
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+cis-Vaccenic acidME2096165282761-22.757282.2578
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME209617688597-3.97219.1121
CITRAMALATE (CAS# 2306-22-1); (M+H)+Citramalic acidME209618441696-1.658148.0371
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME209619311-1.05192.0269
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME2096209750-0.678175.0957
CORTICOSTERONE (CAS# 50-22-6); (M+H)+CorticosteroneME2096215753-15.497346.2134
(-)-COTININE (CAS# 486-56-6); (M+H)+CotinineME209528854019-1.841176.0951
CREATINE (CAS# 57-00-1); (M+H)+CreatineME209622586-0.792131.0693
CYTIDINE (CAS# 65-46-3); (2M+H)+CytidineME2096236175-0.902243.0863
CYTIDINE (CAS# 65-46-3); (M+H)+CytidineME2096246175-0.901243.0866
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME209625597-0.761111.0437
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ArabinoseME20962666308-0.997150.0521
DEBRISOQUIN (CAS# 581-88-4); (M+H)+DebrisoquineME2096282966-5.073175.1103
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME2096292969-22.856172.1448
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+Deoxycholic acidME209630222528-21.745392.2918
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+Deoxycholic acidME209631222528-21.279392.2951
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+Deoxycholic acidME209632222528-21.745392.2921
DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+DeoxycytidineME20963313711-1.011227.0912
DEOXYCYTIDINE (CAS# 951-77-9); (2M+NA)+DeoxycytidineME20963413711-0.83227.0902
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+DeoxycytidineME20963513711-1.003227.0906
DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O]DesmosterolME209636439577-24.176384.337
DGMP (CAS# 902-04-5); (M+H)+dGMPME2096376994968-1.026347.0604
DIMETHYL MALEATE (CAS# 624-48-6); (M+NA)+Dimethyl maleateME2096395271565-4.846144.0434
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA...Tert-butoxycarbonyl anhydrideME20963890495-5.399218.1151
D-ORNITHINE (CAS# 348-66-3); (M+H)+D-OrnithineME2096276262-0.569132.0903
EDTA (CAS# 60-00-4); (M+H)+Edetic acidME2096406049-1.136292.0909
EDTA (CAS# 60-00-4); (M+NA)+Edetic acidME2096416049-1.245292.0909
ELAIDIC ACID (CAS# 112-79-8); (M+H)+Elaidic acidME209642637517-22.96282.2555
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME209643637517-22.799282.2568
EPINEPHRINE (CAS# 51-43-4); (M+H)+EpinephrineME2096445816-0.672183.0879
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]EpinephrineME2096455816-0.836183.0879
ESTRADIOL-17BETA (CAS# 50-28-2); (M+NA)+beta-EstradiolME2096465757-16.542272.1803
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME2096475984-0.827180.0641
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME2096485793-0.711180.0634
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME20964933032-0.898147.0527
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME2096505961-0.652146.0693
GLUTARATE (CAS# 110-94-1); (M+NA)+[-H2O]Glutaric acidME209651743-2.358132.0422
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME209652124886-1.402612.1505
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME209653124886-1.418612.149
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]GlyceraldehydeME20965479014-1.52490.0318
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+Glycochenodeoxycholic acidME2096559548796-20.733449.3097
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2...Glycochenodeoxycholic acidME2096569548796-20.521449.3112
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME2096579548796-20.425449.3134
GLYCOCHOLATE (CAS# 475-31-0); (2M+NA)+Glycocholic acidME20965810140-18.924465.3091
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+Glycocholic acidME20965910140-18.924465.305
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]Glycocholic acidME20966010140-18.929465.3058
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+Glycocholic acidME20966110140-18.53465.3113
GUAIFENESIN (CAS# 93-14-1); (M+NA)+GuaifenesinME2096623516-7.777198.091
GUANINE (CAS# 73-40-5); (M+H)+GuanineME209663764-1.034151.0499
GUANINE (CAS# 73-40-5); (M+NA)+GuanineME209664764-1.059151.05
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME2096656802-1.706283.0924
HIPPURATE (CAS# 495-69-2); (M+H)+Hippuric acidME209666464-4.891179.0599
HIPPURATE (CAS# 495-69-2); (M+NA)+Hippuric acidME209667464-4.891179.0587
HISTAMINE (CAS# 51-45-6); (M+H)+HistamineME209668774-0.556111.0801
HOMOGENTISATE (CAS# 451-13-8); (M+H)+Homogentisic acidME209669780-2.28168.0407
HOMOGENTISATE (CAS# 451-13-8); (M+NA)+Homogentisic acidME209670780-2.215168.0407
HOMOVANILLATE (CAS# 306-08-1); (M+H)+Homovanillic acidME2096711738-5.768182.0569
HYODEOXYCHOLATE (CAS# 83-49-8); (M+NA)+Hyodeoxycholic acidME2096725283820-20.206392.2907
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME209673800-2.438159.0695
INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+Indoleacetic acidME209674802-8.512175.063
INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+Indoleacetic acidME209675802-8.513175.0637
INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+TryptophanolME20967610685-8.655161.0826
INOSINE (CAS# 58-63-9); (M+H)+InosineME2096776021-1.714268.0803
INOSINE (CAS# 58-63-9); (M+NA)+InosineME2096786021-1.862268.0824
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME2096796306-1.644131.0946
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME2096806306-1.584131.094
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+Jasmonic acidME2096815281166-13.28210.1267
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME209682161166-2.201208.0847
KYNURENINE (CAS# 343-65-7); (M+NA)+KynurenineME209683161166-2.273208.0852
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME20968499289-0.869119.0585
LANOSTEROL (CAS# 79-63-0); (M+NA)+LanosterolME209689246983-23.967426.3846
L-ARGININE (CAS# 74-79-3); (M+H)+ArginineME2096856322-0.785174.1106
L-CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME20968610917-0.755161.1051
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME2096906106-1.644131.0946
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME2096916106-1.584131.094
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME2096925280492-20.833336.2272
LEVORPHANOL (CAS# 77-07-6); (M+H)+LevorphanolME2096935359272-7.425257.1763
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME2096949903-22.323376.2983
L-ORNITHINE (CAS# 70-26-8); (M+H)+OrnithineME2096876262-0.569132.0903
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+TryptophanME20968816217285-3.715206.0853
LYSINE (CAS# 56-87-1); (M+H)+LysineME2096955962-0.565146.1054
LYSINE (CAS# 56-87-1); (M+NA)+LysineME2096965962-0.584146.1049
MELATONIN (CAS# 73-31-4); (M+NA)+MelatoninME209697896-8.689232.1224
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME2096986137-1.038149.0511
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME2096995281929-16.046224.141
METHYLMALONATE (CAS# 516-05-2); (M+NA)+Methylmalonic acidME209700487-1.284118.0256
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+Mevalonic acidME209701439230-1.794148.0731
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+H)+[-H2...Monomethyl glutaric acidME20970273917-3.52146.0587
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME209703892-0.663180.0634
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME209705185-1.346189.0623
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME209706448580-4.141191.0631
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME20970765249-1.012147.0533
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME20970888064-1.437131.058
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+N-Acetylaspartic acidME20970965065-1.023175.0471
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+N-Acetylaspartic acidME20971065065-1.023175.0489
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+N-AcetylleucineME20971175619-7.248173.1057
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME20971275619-7.286173.1054
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME20971392907-0.96188.1145
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (2M+H)+N-CyclohexylformamideME20971413017-8.201127.0989
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+N-CyclohexylformamideME20971513017-8.048127.0995
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME20971613017-8.004127.0996
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME209721936-1.122122.0475
NICOTINATE (CAS# 59-67-6); (M+H)+Nicotinic acidME209722938-1.016123.0324
N-METHYLANILINE (CAS# 100-61-8); (M+H)+N-MethylanilineME2097197515-1.969107.0726
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+N-Methyl-glutamic acidME209717439377-1.953161.0691
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2...N-Methyl-glutamic acidME209718439377-1.969161.0697
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME2097205570-0.776137.0468
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O]Xi-NorepinephrineME209723951-0.895169.0723
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME20972421236-1.662131.0946
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]NormetanephrineME209725688100-2.626183.0885
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME20972765098-0.934117.0798
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME20972665098-0.931117.0792
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+3-MethylhistidineME20970464969-0.833169.0853
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME20972818230-0.99203.1158
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME209729445639-22.585282.2557
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME2097307018721-1.307289.1269
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME20973165359-1.418612.149
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME20973265359-1.402612.1505
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME20973311953816-21.449399.334
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME2097346613-3.325219.1108
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME2097356613-3.326219.1107
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME2097364687-4.373180.0648
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME2097376140-2.561165.0776
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME2097386140-2.571165.0779
PHENYLEPHRINE (CAS# 59-42-7); (M+H)+PhenylephrineME2097396041-1.063167.0935
PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+2-HydroxyphenethylamineME2097401000-1.729137.0835
PHTHALATE (CAS# 88-99-3); (M+H)+Phthalic acidME2097411017-4.85166.0255
PHTHALATE (CAS# 88-99-3); (M+NA)+Phthalic acidME2097421017-4.898166.0265
PICOLINIC ACID (CAS# 98-98-6); (M+H)+Picolinic acidME2097431018-1.016123.0324
PIPECOLATE (CAS# 535-75-1); (M+H)+Pipecolic acidME209744849-0.699129.079
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME209745849-0.9129.0798
PROLINE (CAS# 147-85-3); (M+H)+ProlineME209746145742-0.784115.0632
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME209747145742-0.781115.0642
PURINE (CAS# 120-73-0); (M+H)+PurineME2097481044-1.342120.0431
PURINE (CAS# 120-73-0); (M+NA)+PurineME2097491044-1.279120.0434
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME2097501050-1.282167.0569
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M+H)+Pyridoxal 5'-phosphateME2097511051-1.044247.0267
QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+2-HydroxyquinolineME2097526038-7.871145.0527
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+2-HydroxyquinolineME2097536038-7.885145.053
RAFFINOSE (CAS# 512-69-6); (M+NA)+RaffinoseME209754439242-0.739504.1719
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+RiboflavinME209755493570-7.712376.1408
RIBOSE (CAS# 50-69-1); (M+NA)+RiboseME2097565779-0.997150.0521
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME209757439155-1.579384.1216
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+SalsolinolME2095297157331-1.318179.0936
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME2097581088-0.87889.0478
SERINE (CAS# 56-45-1); (M+H)+SerineME209759617-1.009105.0416
SEROTONIN (CAS# 50-67-9); (M+H)+SerotoninME2097605202-1.841176.0951
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]Shikimic acidME2097618742-1.164174.0534
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME209762439285-0.861257.1027
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME2097631102-0.527145.1576
SQUALENE (CAS# 111-02-4); (M+K)+SqualeneME2097645280370-24.644410.3941
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME20976510457-8.343174.0909
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+Taurochenodeoxycholic acidME209766387316-20.143499.2969
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+Taurocholic acidME2097676675-18.251515.2938
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+Taurolithocholic acidME209768439763-21.713483.3051
THEOBROMINE (CAS# 83-67-0); (M+NA)+TheobromineME2097695429-3.53180.0638
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+TheophyllineME2097702153-4.407180.0648
THIAMIN (CAS# 59-43-8); M+ThiamineME2097711130-0.808265.1118
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME2097726288-0.944119.0582
THYMIDINE (CAS# 50-89-5); (M+NA)+ThymidineME2097735789-2.815242.0904
TRIBUTYRIN (CAS# 60-01-5); (M+NA)+TG 4:0/4:0/4:0ME2097746050-19.553302.1732
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+TrimethylamineME2097751146-0.84859.074
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+TryptophanamideME209778439356-2.57203.1045
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME2097766305-3.714204.0887
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME2097776305-3.716204.0897
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME2097796057-1.371181.074
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME2097806057-1.382181.0741
URATE (CAS# 69-93-2); (M+H)+Uric acidME2097811175-1.07168.0294
URIDINE (CAS# 58-96-8); (M+NA)+UridineME2097826029-1.404244.0674
UROCANATE (CAS# 104-98-3); (M+H)+Urocanic acidME209783736715-0.992138.0435
URSODIOL (CAS# 128-13-2); (M+NA)+Ursodeoxycholic acidME20978431401-21.745392.2921
VALINE (CAS# 72-18-4); (M+H)+ValineME2097856287-0.923117.0792
VALINE (CAS# 72-18-4); (M+NA)+ValineME2097866287-0.666117.079
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME20978764959-2.337284.0769
XANTHOSINE (CAS# 146-80-5); (M+NA)+XanthosineME20978864959-2.342284.076
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME209789449093-3.97219.1121


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