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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
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-PC 16:0_18:0ME19828218631368-25.197761.5926
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-LPC 16:0ME198280460602-22.208495.3319
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME198281460602-22.207495.3316
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME1982839547068-22.617481.3163
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-LPC 20:0ME19828824779473-22.81551.3965
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ...PhosphoethanolamineME1982841015-0.626141.0184
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME198285853180-3.494118.0622
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME19828612046-3.572146.0568
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-Oxoadipic acidME19828771-1.387160.0373
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME1982899378-3.767182.0573
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME1982901662-1.579162.0524
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-3-HydroxybenzaldehydeME198291101-4.89122.0366
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME19829212284-3.557146.0575
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME19829312292-5.687160.0724
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-3-Phosphoglyceric acidME198294439183-0.773185.9938
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-4-Acetamidobutanoic acidME19829518189-1.872145.0726
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-4-HydroxybenzaldehydeME198297126-4.89122.0366
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)-cis-4-HydroxyprolineME198296440015-0.948131.0583
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME19829870-4.871130.0629
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME19829970-4.857130.0628
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-4-Nitrobenzoic acidME198300101532566-8.279167.0209
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-4-NitrocatecholME1983013505109-5.291155.0213
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME198302980-6.957139.0267
5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)-5-Amino-levulinic acidME198305137-0.941131.0582
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME198306138-0.815117.079
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-5-Hydroxyindoleacetic acidME1983071826-4.06191.06
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)-5-Hydroxy-tryptophanME198308439280-1.737220.083
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME198303439176-4.354297.0885
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME198304439176-4.364297.0889
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME1983097405-1.188129.0424
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME198310385-5.687160.0724
ADENINE (CAS# 73-24-5); (M-H)-AdenineME198311190-0.58135.0537
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME1983136083-1.057347.0611
ADENOSINE (CAS# 58-61-7); (M+HCOO)-AdenosineME19831260961-1.734267.0963
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME198314196-3.557146.0575
ADPGLUCOSE (CAS# ); (M-H)-ADP-glucoseME19831616500-1.02589.0797
ADP-RIBOSE (CAS# ); (M-H)-ADP-riboseME19831533576-0.805559.0699
ALLANTOIN (CAS# 97-59-6); (M-H)-AllantoinME198317439714-0.648158.0443
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME198318439507-1.579180.0641
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME198319123912-0.695260.0305
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-Oxoglutaric acidME19832051-0.934146.0221
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME1983215280934-22.729278.222
ARABITOL (CAS# 7643-75-6); (M+CL)-ArabitolME19832294154-0.641152.0675
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME19832310467-23.522312.3019
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME198324444899-22.674304.2395
ASPARTATE (CAS# 56-84-8); (M-H)-Aspartic acidME1983255960-0.6133.0383
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME1983262266-10.711188.1044
BENZOATE (CAS# 65-85-0); (M-H)-Benzoic acidME198327243-4.89122.0366
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]MaltoseME198328439186-0.682342.1142
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME198329439186-0.66342.1133
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME198330439186-0.587342.119
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME198331294-0.66342.1131
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-Choline phosphateME1983321014-0.637183.0668
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cs-Gondoic acidME1983335282768-23.215310.2857
CIS-ACONITATE (CAS# 585-84-2); (M-H)-cis-Aconitic acidME198334643757-1.281174.0165
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME1983355282761-22.884282.2553
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME198336688597-3.749219.1114
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME198337688597-3.749219.1114
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME198338311-0.993192.0275
CITRULLINE (CAS# 372-75-8); (M-H)-CitrullineME1983399750-0.624175.0951
CREATINE (CAS# 57-00-1); (M-H)-CreatineME198340586-0.643131.0699
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME19834115091-10.711142.099
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+C...Cytidine 5'-diphosphocholineME19834313804-0.642488.1071
CYTIDINE (CAS# 65-46-3); (M-H)-CytidineME1983426175-0.619243.0866
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME19834466308-0.647150.0533
DECANOATE (CAS# 334-48-5); (M-H)-Capric acidME1983532969-19.792172.1454
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-Dehydroascorbic acidME198355210328-0.793174.017
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-Dehydroascorbic acidME198354210328-0.98174.0152
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME19835613711-0.955227.09
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-GalactosamineME1983453034366-0.583179.0792
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-GlucosamineME198346439213-0.583179.0792
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-Glucose 6-phosphateME1983475958-0.695260.0307
DGMP (CAS# 902-04-5); (M-H)-dGMPME1983576994968-1.369347.0611
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME198358650-2.03686.0367
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-3,4-Dihydroxymandelic acidME19835985782-0.761184.0379
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME19834865550-0.69150.0525
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME19835065550-0.642150.0535
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME19834965550-0.64150.0534
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME198360445580-22.647328.2407
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME19835190008-0.632180.0644
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME19835290008-0.627180.0644
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME198361637517-22.884282.2553
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)--ME198362115196-19.794480.3446
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...-ME198363115196-19.812480.3456
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-PhosphoethanolamineME1983641015-0.627141.0184
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME19836511756-2.584132.0423
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)...FADME198366643975-6.398785.1568
FOLIC ACID (CAS# 59-30-3); (M-H)-Folic acidME1983676037-5.736441.1389
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME1983685984-0.627180.0644
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME1983695984-0.645180.0635
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME198370444972-1.213116.0111
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-Galacturonic acidME19837184740-0.649194.0411
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME1983727302-2.03686.0367
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME1983735280933-22.729278.222
GDPMANNOSE (CAS# ); (M-H)-GDP-mannoseME19837418396-0.866605.0761
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)--ME1983756466-8.459346.1407
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)--ME1983766466-8.464346.1408
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)--ME1983776466-8.468346.1414
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME19837833037-0.904210.0391
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME19837910690-0.647196.0588
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-Glucose 1-phosphateME19838265533-0.695260.0307
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]GlucoseME1983805793-0.663180.0628
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME1983815793-0.627180.0644
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-Glucuronic acidME19838394715-0.676194.0442
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME19838494715-0.649194.0411
GLUTAMATE (CAS# 56-86-0); (M-H)-Glutamic acidME19838533032-0.613147.0543
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME1983865961-0.592146.0679
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME198387743-2.036132.0422
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME198388124886-1.358612.1517
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME19838979014-1.58190.0313
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME1983902526-0.677172.0132
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-...-ME198393451-1.02589.0805
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME1983946804-0.926363.0548
GUANOSINE (CAS# 118-00-3); (M+CL)-GuanosineME1983916802-1.496283.0907
GUANOSINE (CAS# 118-00-3); (M-H)-GuanosineME1983926802-1.781283.0906
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME19839510465-22.933270.2547
HIPPURATE (CAS# 495-69-2); (M-H)-Hippuric acidME198396464-4.787179.0573
HOMOCYSTEINE (CAS# 454-29-5); (M-H)-HomocysteineME19839791552-0.607135.0346
HOMOVANILLATE (CAS# 306-08-1); (M-H)-Homovanillic acidME1983981738-5.948182.0572
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME1983995283820-22.832392.294
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-IMPME1984018582-0.997348.047
INOSINE (CAS# 58-63-9); (M-H)-InosineME1984006021-1.794268.0802
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME1984025318532-0.871192.0275
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME1984036306-1.537131.094
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)--ME198410227-5.305138.0443
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME198411440995-0.66342.1131
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME1984046322-0.58174.1107
LAURIC ACID (CAS# 143-07-7); (M-H)-Lauric acidME1984123893-21.722200.177
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME1984136106-1.537131.094
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME198406152304-0.64196.0588
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]Gulonic acidME198405152304-0.666196.0572
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME1984076274-0.592155.0688
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME19841411197-24.668368.3636
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME1984155280450-22.686280.2391
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-Methionine sulfoximineME19840889034-0.596180.0586
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)--ME19840916217285-3.496206.0836
LYSINE (CAS# 56-87-1); (M-H)-LysineME1984165962-0.532146.1049
MALATE (CAS# 97-67-6); (M-H)-Malic acidME198418222656-0.719134.0226
MALATE (CAS# 97-67-6); (M-H)+[-H2O]Malic acidME198417222656-0.939134.0228
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME198419444266-1.111116.0119
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME198420439186-0.66342.1131
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME198421439186-0.587342.119
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-Mannose 6-phosphateME198422439198-0.695260.0307
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME198423440658-0.66342.1131
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME198424440658-0.595342.119
METHIONINE (CAS# 63-68-3); (M-H)-MethionineME1984256137-0.878149.0506
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME19842694214-0.736194.0774
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME19842794214-0.689194.0783
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME198428487-1.31118.0268
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME19842973917-3.575146.0575
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME19843011005-22.416228.2083
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME1984315281119-22.028226.1927
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-Acetyl-D-glucosamineME198432446101-0.661221.0895
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-N-Acetylglutamic acidME198434185-1.297189.0629
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME198435448580-4.064191.0608
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-N-AcetylserineME19843665249-0.613147.0543
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME19843353477792-0.661221.0895
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-Acetyl-D-galactosamineME19843935717-0.661221.0895
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME19843788064-1.496131.0576
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME19843865065-0.956175.048
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetyl-alpha-neuraminic acidME198440439197-0.574309.1052
NAD (CAS# 53-84-9); (M-H)-NAD+ME1984435893-1.003663.1076
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-Guanidinosuccinic acidME198441439918-0.663175.0592
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME1984445281120-24.089366.3483
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-N-Methyl-D-aspartic acidME1984424376-0.613147.0543
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME19844521236-1.537131.094
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME198446445639-22.884282.2553
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-Ophthalmic acidME1984477018721-1.213289.1249
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME19844865359-1.358612.1517
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME198449439559-0.66342.1131
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME198450439559-0.587342.119
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME198451985-22.815256.2399
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME198452445638-22.566254.2238
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME1984536613-3.274219.11
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME1984546613-3.276219.1104
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenylacetic acidME198455999-3.765136.0518
PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)-Phenylacetic acidME198456999-5.948136.0517
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME1984576140-2.466165.0786
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-PhosphocreatineME1984589548602-0.664211.0351
PHTHALATE (CAS# 88-99-3); (M-H)-Phthalic acidME1984591017-4.827166.0258
PHYTANATE (CAS# 14721-66-5); (M-H)-Phytanic acidME19846010380830-23.22312.3015
PINITOL (CAS# 10284-63-6); (M+CL)-PinitolME198461164619-0.736194.0774
PURINE (CAS# 120-73-0); (M-H)-PurineME1984621044-1.576120.0436
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-Pyridoxal 5'-phosphateME1984631051-1.366247.025
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME198464439242-0.681504.1649
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-RaffinoseME198465439242-0.618504.1694
RIBITOL (CAS# 488-81-3); (M+CL)-RibitolME19846694154-0.643152.0676
RIBOFLAVIN (CAS# 83-88-5); (M-H)-RiboflavinME198468493570-7.512376.1365
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-RiboflavinME198467493570-7.518376.1374
RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)-Ribose 5-phosphateME198470439167-0.679230.021
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME1984695779-0.692150.0525
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME198278440473-0.645198.0632
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME19827947-4.485130.063
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME198471338-8.219138.0304
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME1984725192-12.924202.1202
SERINE (CAS# 56-45-1); (M-H)-SerineME198473617-0.588105.0418
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME198474439285-0.619257.1027
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME198475439285-0.613257.1022
STACHYOSE (CAS# 54261-98-2); (M+CL)-StachyoseME198476439531-0.68666.217
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME1984775281-23.158284.271
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME19847810457-8.235174.0884
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME1984791110-1.304118.0268
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME1984805988-0.661342.1131
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME1984815988-0.587342.119
TAURINE (CAS# 107-35-7); (M-H)-TaurineME1984821123-0.598125.0157
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]ThreonineME1984836288-0.614119.0594
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)-trans-4-HydroxyprolineME1984845810-0.944131.0583
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME198485444212-1.256174.0163
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME1984865281127-22.884282.2553
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME19848714925-1.199176.0325
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME1984886057-1.283181.0735
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-UDP-galactoseME19848944134987-1.267566.0547
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-UDP-glucoseME19849053477679-1.226566.0548
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-UDP-N-acetylgalactosamineME19849223724461-0.829607.0819
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O]UDP-N-acetylgalactosamineME19849123724461-0.721607.0844
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-UDP-N-acetylglucosamineME198493445675-1.24607.0813
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME1984976030-0.877324.0371
URIDINE (CAS# 58-96-8); (M+CL)-UridineME1984946029-1.36244.0693
URIDINE (CAS# 58-96-8); (M-H)-UridineME1984966029-1.353244.0688
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME1984956029-1.322244.0686
VALINE (CAS# 72-18-4); (M-H)-ValineME1984986287-0.819117.079
XANTHINE (CAS# 69-89-6); (M-H)-XanthineME1984991188-1.237152.0331
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME19850064959-2.242284.0749
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME198501135191-0.647150.0533
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)--ME198502449093-3.749219.1112
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)--ME198503449093-3.749219.1114


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
1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMI...AICARME19850565110-0.617338.0643
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+PC 16:0_18:0ME19851418631368-25.259761.5931
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME19851518631368-25.259761.5936
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME198512460602-22.231495.332
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME198513460602-22.232495.3334
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+LPE 18:0ME1985169547068-22.628481.3212
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME1985065460234-0.807101.0472
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME19850727476-2.982281.1116
1-METHYLNICOTINAMIDE (CAS# ); M+1-Methyl nicotinamideME198508457-0.588137.0707
1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+1-MethylxanthineME19850980220-2.503166.049
1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+1-MethylxanthineME19851080220-2.508166.0483
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME1985115283468-22.73356.293
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+LPC 20:0ME19851924779473-22.945551.3998
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME19852044260127-27.485814.6939
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME198517187790-1.759267.0968
2-METHYLMALEATE (CAS# 498-23-7); (M+H)+Citraconic acidME198518643798-2.583130.0274
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]3-Amino-isobutanoic acidME19852264956-1.84103.0628
3'-CMP (CAS# 63-37-6); (M+H)+3'-CMPME19852166535-0.7323.0504
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA...3-Hydroxymethylglutaric acidME1985231662-1.663162.0526
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME19852412292-5.764160.0741
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME19852518189-1.903145.0735
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4);...VanylglycolME198526688030-2.586184.0721
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME19853165728-24.562386.355
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME198529138-0.76117.0784
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME198527439176-4.408297.0898
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME198528439176-4.416297.0894
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME1985307405-1.203129.0418
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME198532385-5.764160.0741
ACETOACETATE (CAS# 541-50-4); (M+H)+Acetoacetic acidME19853396-2.596102.0326
ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME19853418230-0.788203.1149
ACETYLCHOLINE (CAS# 51-84-3); M+AcetylcholineME198535187-3.787146.1174
ADENINE (CAS# 73-24-5); (M+H)+AdenineME198536190-0.859135.054
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ADPME1985386022-0.998427.029
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME1985396083-0.985347.0621
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME19853760961-1.759267.0967
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]ADP-riboseME19854033576-0.724559.0724
ADP-RIBOSE (CAS# ); (M+NA)+ADP-riboseME19854133576-0.596559.0663
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]AlloseME198542439507-1.668180.0617
ASPARTATE (CAS# 56-84-8); (M+H)+Aspartic acidME1985435960-0.623133.0369
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME1985442266-10.778188.1058
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME198545239-0.65689.047
BETAINE (CAS# 107-43-7); (M+H)+BetaineME198547247-0.762117.0784
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME198548247-0.53117.0787
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME198546439186-0.692342.1149
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+bis(2-Ethylhexyl)phthalic acidME1985498343-23.072390.2798
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...bis(2-Ethylhexyl)phthalic acidME1985508343-23.071390.2778
BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+CAR 4:0ME198551213144-2.84231.1466
CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME19855210917-0.604161.1038
CARNOSINE (CAS# 305-84-0); (M+H)+CarnosineME198553439224-0.578226.1081
CARNOSINE (CAS# 305-84-0); (M+NA)+CarnosineME198554439224-0.722226.1082
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME198555294-0.702342.1149
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME1985565997-24.562386.355
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[...Cholesterol sulfateME19855765076-23.755466.3078
CHOLINE (CAS# 62-49-7); M+CholineME198558305-0.596104.107
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME1985591014-0.636183.0647
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+Choline phosphateME1985601014-0.627183.0648
CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+cis-Vaccenic acidME1985615282761-22.913282.2535
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME198562688597-3.789219.1124
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME198563311-1.046192.0265
CITRULLINE (CAS# 372-75-8); (M+H)+CitrullineME1985649750-0.7175.095
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME1985659750-0.73175.0973
CMP (CAS# 63-37-6); (M+H)+CMPME1985666131-0.69323.0504
(-)-COTININE (CAS# 486-56-6); (M+H)+CotinineME198504854019-1.695176.0945
CREATINE (CAS# 57-00-1); (M+H)+CreatineME198567586-0.619131.0685
CREATININE (CAS# 60-27-5); (M+H)+CreatinineME198568588-0.649113.0582
CYSTATHIONINE (CAS# 56-88-2); (M+NA)+CystathionineME198569439258-0.609222.0672
CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+CDPME1985706132-0.753403.0182
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H...Cytidine 5'-diphosphocholineME19857113804-0.651488.1045
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME198572597-0.704111.043
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME1985782969-22.776172.1461
DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+DeoxycytidineME19857913711-0.609227.0928
DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+DethiobiotinME198580445027-8.511214.1336
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]GalactosamineME1985733034366-0.545179.0786
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+Glucose 6-phosphateME1985745958-0.632260.031
DGMP (CAS# 902-04-5); (M+H)+dGMPME1985816994968-1.362347.0618
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]-ME1985753034366-0.545179.0789
D-ORNITHINE (CAS# 348-66-3); (M+H)+D-OrnithineME1985766262-0.52132.0898
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]PsicoseME19857790008-0.673180.0621
EDTA (CAS# 60-00-4); (M+H)+Edetic acidME1985826049-0.855292.0888
EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+CAR 20:3ME19858387076458-20.953422.3237
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME198584637517-22.717282.2556
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+-ME198585115196-19.821480.3449
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+-ME198586115196-19.822480.346
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ErythritolME198587222285-0.666122.059
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+Ethylmalonic acidME19858811756-3.038132.0422
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)...FADME198589643975-6.458785.1549
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+FlucytosineME1985903366-0.615129.0344
FOLIC ACID (CAS# 59-30-3); (M+H)+Folic acidME1985916037-5.788441.141
FOLIC ACID (CAS# 59-30-3); (M+NA)+Folic acidME1985926037-5.787441.14
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME1985935984-0.628180.062
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME198594123938-0.968250.0619
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME198595123938-0.964250.0628
GDPMANNOSE (CAS# ); (M+H)+GDP-mannoseME19859618396-0.879605.0719
GDPMANNOSE (CAS# ); (M+NA)+GDP-mannoseME19859718396-0.623605.0762
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+-ME1985986466-8.51346.1421
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME1985995793-0.747180.0621
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME1986005793-0.61180.062
GLUTAMATE (CAS# 56-86-0); (M+H)+Glutamic acidME19860133032-0.633147.0519
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME19860233032-0.61147.0524
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME1986035961-0.605146.0679
GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+CAR DC5:0ME19860453481622-1.931275.1356
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME198605124886-1.37612.1514
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME198606124886-1.367612.1521
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME1986079548796-20.312449.3145
GUANINE (CAS# 73-40-5); (M+H)+GuanineME198608764-0.984151.0496
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+GMPME1986106804-0.969363.0576
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME1986096802-1.816283.0918
HIPPURATE (CAS# 495-69-2); (M+NA)+Hippuric acidME198611464-4.84179.0583
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME198612800-1.701159.0681
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+IMPME1986148582-1.063348.0488
INOSINE (CAS# 58-63-9); (M+NA)+InosineME1986136021-1.812268.081
ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+CAR 3:0;2MeME198615168379-2.834231.1466
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME1986166306-1.529131.0947
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME1986176306-1.583131.0936
ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+CAR 4:0;3MeME198618169235-4.447245.1624
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME198619161166-2.167208.0849
LACTOSE (CAS# 63-42-3); (M+K)+LactoseME198627440995-0.678342.1148
LACTOSE (CAS# 63-42-3); (M+NA)+LactoseME198628440995-0.673342.1149
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME19862099289-0.657119.0574
LANOSTEROL (CAS# 79-63-0); (M+NA)+LanosterolME198629246983-23.678426.3837
L-ARGININE (CAS# 74-79-3); (M+H)+ArginineME1986216322-0.583174.111
L-ARGININE (CAS# 74-79-3); (M+NA)+ArginineME1986226322-0.569174.1107
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME1986306106-1.586131.0948
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME1986316106-1.586131.0935
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME1986325280492-20.59336.2285
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME1986236274-0.706155.0688
L-HISTIDINE (CAS# 71-00-1); (M+NA)+HistidineME1986246274-0.584155.0687
LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 18:2ME1986336450015-20.555423.3335
L-ORNITHINE (CAS# 70-26-8); (M+H)+OrnithineME1986256262-0.52132.0888
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+-ME19862616217285-3.547206.0843
LUMICHROME (CAS# 1086-80-2); (M+NA)+LumichromeME1986345326566-10.887242.0826
LYSINE (CAS# 56-87-1); (M+H)+LysineME1986355962-0.521146.1056
MALATE (CAS# 636-61-3); (M+NA)+Malic acidME198636222656-0.777134.0211
MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME198637439186-0.682342.1149
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+H)+[-H2O]Mannose 6-phosphateME198638439198-0.648260.0307
MELIBIOSE (CAS# 585-99-9); (M+K)+MelibioseME198639440658-0.678342.1148
MELIBIOSE (CAS# 585-99-9); (M+NA)+MelibioseME198640440658-0.703342.1149
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME1986416137-0.975149.0512
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME19864294214-0.805194.0772
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME1986435281929-15.987224.1405
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME198644892-0.609180.062
MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+CAR 14:0ME1986453413344-19.455371.3028
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+N1-AcetylspermineME198671916-0.478244.2258
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H...N-Acetyl-D-glucosamineME198647446101-0.829221.0913
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (2M+NA...N-Acetylglutamic acidME198648185-1.319189.064
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+N-Acetylglutamic acidME198649185-1.324189.0621
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+...N-Acetylglutamic acidME198650185-1.324189.0625
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME198651185-1.318189.0626
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME198652448580-4.161191.0616
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME198653448580-4.11191.0616
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+N-AcetylserineME19865465249-0.656147.0525
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME19865565249-0.662147.0521
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2...N-Acetyl-D-galactosamineME19866235717-0.829221.0913
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME19865688064-1.519131.057
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+N-Acetylaspartic acidME19865765065-0.964175.0476
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-...N-Acetylaspartic acidME19865865065-0.968175.0465
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+N-Acetylaspartic acidME19865965065-0.974175.0476
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+N-AcetylleucineME19866075619-6.958173.1046
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME19866175619-6.944173.1056
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+N-Acetyl-alpha-neuraminic acidME198663439197-0.687309.1032
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+N-Acetyl-alpha-neuraminic acidME198664439197-0.677309.1036
NAD (CAS# 53-84-9); (M+2H)+2NAD+ME1986725893-1.029663.1085
NAD (CAS# 53-84-9); (M+H)+NAD+ME1986735893-1.009663.1085
NAD (CAS# 53-84-9); (M+NA)+NAD+ME1986745893-0.953663.1044
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME19866592907-0.887188.1168
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+N-CyclohexylformamideME19866613017-7.975127.0994
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME19866713017-7.981127.0992
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME198675936-1.084122.0474
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+N-Methyl-D-aspartic acidME1986684376-0.633147.0519
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME1986695570-0.838137.0477
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+N-Oleoyl glycineME1986706436908-22.851339.2799
NORADRENALINE (CAS# 51-41-2); (M+H)+Xi-NorepinephrineME198676951-0.731169.073
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME19867721236-1.586131.0948
NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O]NormetanephrineME198678688100-2.614183.0884
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME19868065098-0.869117.0795
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME19867965098-0.87117.0792
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+3-MethylhistidineME19864664969-0.546169.0853
OLEAMIDE (CAS# 301-02-0); (M+H)+OleamideME1986855283387-22.592281.2695
OLEAMIDE (CAS# 301-02-0); (M+NA)+OleamideME1986865283387-22.591281.2702
OLEIC ACID (CAS# 112-80-1); (M+H)+Oleic acidME198687445639-22.516282.2545
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME198688445639-22.553282.2542
OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+CAR 18:1ME1986896441392-21.234425.3499
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+DL-O-PhosphoserineME198681106-0.599185.0099
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+DL-O-PhosphoserineME198682106-0.611185.0087
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+DL-O-PhosphoserineME198683106-0.623185.0076
O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+PhosphoserineME19868468841-0.623185.0076
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME1986907018721-1.242289.1252
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME19869165359-1.367612.1527
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME19869265359-1.37612.1514
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME198693439559-0.692342.1149
PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+CAR 16:1ME19869471464547-20.057398.3242
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME19869511953816-20.95399.3342
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME1986966613-3.317219.1108
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME1986976613-3.316219.1108
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME1986986140-2.5165.0777
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME1986996140-2.618165.0775
PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+PhenylhydrazineME1987007516-3.946108.0683
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+PhosphocreatineME1987019548602-0.659211.0345
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME198702164619-0.781194.0772
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME198703849-1.012129.078
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME19870483228-0.555162.1013
PROLINE (CAS# 147-85-3); (M+H)+ProlineME198705145742-0.676115.0627
PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+CAR 3:0ME198706107738-1.596217.1312
PURINE (CAS# 120-73-0); (M+H)+PurineME1987071044-1.194120.0438
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME1987081050-0.9167.058
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+Pyridoxal 5'-phosphateME1987091051-1.37247.0238
PYRIDOXINE (CAS# 65-23-6); (M+H)+PyridoxineME1987101054-1.071169.0735
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME19871179050-22.127302.2472
RIBOFLAVIN (CAS# 83-88-5); (M+H)+RiboflavinME198712493570-7.576376.1385
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+RiboflavinME198713493570-7.58376.1389
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME198714439155-1.472384.1226
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+S-AdenosylmethionineME19871534755-0.667398.1364
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME1987161088-0.65689.047
SERINE (CAS# 56-45-1); (M+H)+SerineME198717617-0.972105.0417
SEROTONIN (CAS# 50-67-9); (M+H)+SerotoninME1987185202-1.695176.094
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME198719439285-0.657257.102
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME1987201102-0.476145.1577
SPERMINE (CAS# 71-44-3); (M+H)+SpermineME1987211103-0.475202.2156
SPHINGANINE (CAS# 764-22-7); (M+H)+SphinganineME198722644260-20.461301.2972
SPHINGOSINE (CAS# 123-78-4); (M+H)+SphingosineME1987235280335-20299.2822
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]SphingosineME1987245280335-20.002299.2805
SPHINGOSINE (CAS# 123-78-4); (M+NA)+SphingosineME1987255280335-20.002299.2796
STACHYOSE (CAS# 54261-98-2); (M+K)+StachyoseME198726439531-0.695666.2166
STACHYOSE (CAS# 54261-98-2); (M+NA)+StachyoseME198727439531-0.693666.2224
STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+CAR 18:0ME19872852922056-21.626427.3645
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME19872910457-8.301174.0899
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME1987305988-0.692342.1149
TAURINE (CAS# 107-35-7); (M+H)+TaurineME1987311123-0.641125.0142
TAURINE (CAS# 107-35-7); (M+K)+TaurineME1987321123-0.633125.0141
TAURINE (CAS# 107-35-7); (M+NA)+TaurineME1987331123-0.635125.0138
THIAMIN (CAS# 59-43-8); M+ThiamineME1987341130-0.605265.1106
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]ThiamineME1987351130-0.596265.1115
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME1987366288-0.736119.0578
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+NA...TMPME19873712803287-1.394322.0542
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME1987386305-3.538204.0885
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME1987396057-1.305181.073
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME1987406057-1.31181.0738
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+UDP-N-acetylgalactosamineME19874123724461-0.812607.0785
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+UDP-N-acetylglucosamineME198742445675-1.217607.0795
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)...UDP-N-acetylglucosamineME198743445675-1.329607.0792
URIDINE (CAS# 58-96-8); (M+NA)+UridineME1987446029-1.352244.069
UROCANATE (CAS# 104-98-3); (M+H)+Urocanic acidME198745736715-0.965138.0436
VALINE (CAS# 72-18-4); (M+H)+ValineME1987466287-0.87117.0792
VALINE (CAS# 72-18-4); (M+NA)+ValineME1987476287-0.531117.0787
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME1987481188-1.266152.0324
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME19874964959-2.288284.0758
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+-ME198750449093-3.789219.1123


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