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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+CL)-PC 16:0_18:0ME19216418631368-25.575761.597
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-PC 16:0_18:0ME19216518631368-25.434761.5909
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME192163460602-22.253495.3311
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME1921669547068-22.649481.3151
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-1-MethyladenosineME19216227476-3.295281.1107
2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M-H)-Aminoisobutyric acidME19216822316286-1.282103.0634
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1)...dCMPME19216713945-0.836307.0585
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-2-Deoxy-glucoseME192169439268-0.704164.0691
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-2-Deoxy-glucoseME192170439268-0.681164.0671
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME192171853180-3.543118.0628
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19217211427-3.381150.0346
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME19217312046-3.59146.0578
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME192174643798-1.839130.0276
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME1921769378-3.806182.0575
3'-CMP (CAS# 63-37-6); (M-H)-3'-CMPME19217566535-0.745323.0525
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME1921771662-1.627162.0528
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME19217812284-3.59146.0578
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME19217912292-5.733160.0731
3-PHOSPHOGLYCERATE (CAS# ); (M-H)-3-Phosphoglyceric acidME192180439183-0.916185.9936
3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)-3-Sulfino-alanineME192181109-0.728153.009
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-4-Acetamidobutanoic acidME19218218189-1.821145.0735
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)-cis-4-HydroxyprolineME192183440015-0.938131.0582
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME19218470-4.803130.0629
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME19218570-4.803130.0629
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME192186980-7.029139.0269
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-4-Pyridoxic acidME1921876723-1.875183.0527
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)-4-Quinolinecarboxylic acidME19218810243-4.766173.0489
5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)-5-Amino-levulinic acidME192191137-0.938131.0582
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME192189439176-4.471297.0892
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME192190439176-4.473297.0891
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME1921927405-1.181129.0423
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME192193385-5.733160.0731
6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)-6-Hydroxynicotinic acidME19219472924-1.673139.0268
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME1921956083-0.909347.0612
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME192196196-3.59146.0578
ADPGLUCOSE (CAS# ); (M-H)-ADP-glucoseME19219816500-0.915589.0813
ADP-RIBOSE (CAS# ); (M-H)-ADP-riboseME19219733576-0.775559.0693
ALANINE (CAS# 56-41-7); (M-H)-AlanineME1921995950-0.93889.0483
ALLANTOIN (CAS# 97-59-6); (M-H)-AllantoinME192200439714-0.66158.0432
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME192201439507-1.627180.0644
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME192202123912-0.729260.0302
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME1922035280934-22.828278.2223
ARABITOL (CAS# 7643-75-6); (M+CL)-ArabitolME19220494154-0.669152.0691
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-Arachidic acidME19220510467-23.587312.3024
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME192206444899-22.69304.2403
ASPARTATE (CAS# 56-84-8); (M-H)-Aspartic acidME1922075960-0.735133.0371
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME1922082266-10.786188.1047
BEHENIC ACID (CAS# 112-85-6); (M-H)-Behenic acidME1922098215-24.101340.3333
BETA-ALANINE (CAS# 107-95-9); (M-H)-beta-AlanineME192210239-0.86589.0483
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME192211439186-0.726342.1175
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME192212439186-0.74342.114
BIOTIN (CAS# 58-85-5); (M+CL)-BiotinME19221311966127-6.274244.0867
BIOTIN (CAS# 58-85-5); (M-H)-BiotinME19221411966127-6.28244.0875
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME192215294-0.726342.1176
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-...Cholesterol sulfateME19221665076-23.564466.3116
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-Choline phosphateME1922171014-0.898183.0662
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cis-Gondoic acidME1922185282768-23.249310.2881
CIS-ACONITATE (CAS# 585-84-2); (M-H)-cis-Aconitic acidME192219643757-1.151174.0167
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME1922205282761-22.912282.2557
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME192221688597-3.867219.1122
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME192222688597-3.867219.1123
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME192223441696-1.497148.0374
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME192224311-1.015192.0269
CITRULLINE (CAS# 372-75-8); (M-H)-CitrullineME1922259750-0.661175.0963
CMP (CAS# 63-37-6); (M-H)-CMPME1922266131-0.746323.0525
CORTISONE (CAS# 53-06-5); (M+CL)-CortisoneME192227222786-13.414360.1933
CORTISONE (CAS# 53-06-5); (M+HCOO)-CortisoneME192228222786-13.414360.1936
CREATINE (CAS# 57-00-1); (M-H)-CreatineME192229586-0.662131.0695
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME19223015091-10.786142.0994
CYTIDINE (CAS# 65-46-3); (M-H)-CytidineME1922316175-0.646243.087
DAMP (CAS# 653-63-4); (M-H)-dAMPME19224112599-1.185331.0672
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME19223266308-0.679150.0521
DECANOATE (CAS# 334-48-5); (M-H)-Capric acidME1922422969-19.87172.1457
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-L-Dehydroascorbic acidME192243210328-0.665174.0156
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-L-Dehydroascorbic acidME192245210328-0.769174.0163
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-L-Dehydroascorbic acidME192244210328-1.044174.0164
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME192246222528-21.987392.2933
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-DeoxycytidineME19224813711-0.713227.09
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME19224713711-0.955227.0907
DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (...dGTPME19224965103-3.915506.9913
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-DeoxyuridineME19225013712-1.61228.0748
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-3'-Dephospho-CoAME192251444485-3.786687.1444
DETHIOBIOTIN (CAS# 533-48-2); (M+CL)-DethiobiotinME192252445027-8.322214.1307
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-GalactosamineME1922333034366-0.852179.0787
D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O]GalactosamineME1922343034366-0.679179.0792
DGDP (CAS# 653-63-4); (M-H)-dGDPME192253439220-1.185427.0284
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-GlucosamineME192235439213-0.852179.0787
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-Glucose 6-phosphateME1922365958-0.729260.0302
DGMP (CAS# 902-04-5); (M-H)-dGMPME1922546994968-1.256347.0604
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME192255650-2.0586.0361
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-Dihydroxymandelic acidME19225685782-0.738184.0385
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME19223765550-0.679150.0533
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME19223965550-0.706150.0527
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-LyxoseME19223865550-0.679150.0521
D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O]2-Amino-2-deoxy-D-mannoseME1922403034366-0.679179.0792
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME192257445580-22.677328.2408
EDTA (CAS# 60-00-4); (M-H)-Edetic acidME1922586049-1.206292.0882
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME192259637517-22.912282.2557
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-24-epi-BrassinolideME192260115196-19.858480.3448
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...24-epi-BrassinolideME192261115196-19.86480.3449
ERUCIC ACID (CAS# 112-86-7); (M-H)-cis-Erucic acidME1922625281116-23.657338.3178
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME19226311756-2.656132.0419
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)...FADME192264643975-6.366785.1568
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME1922655984-0.584180.0637
FUMARATE (CAS# 110-17-8); (2M-H)-Fumaric acidME192266444972-1.245116.0114
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME192267444972-1.235116.0111
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-Galacturonic acidME19226884740-0.692194.0409
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME1922697302-2.0586.0361
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME1922705280933-22.828278.2223
GDPGLUCOSE (CAS# ); (M-H)-GDP-glucoseME192271644106-1.104605.0783
GDPMANNOSE (CAS# ); (M-H)-GDP-mannoseME19227218396-0.799605.0763
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-Gibberellin A3ME1922736466-8.513346.1408
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-Gibberellin A3ME1922746466-8.513346.1414
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-Gibberellin A3ME1922756466-8.514346.1415
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME19227633037-0.768210.0385
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME19227710690-0.679196.0576
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-Glucose 1-phosphateME19228065533-0.729260.0302
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]GlucoseME1922785793-0.725180.0647
GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O]GlucoseME1922795793-0.742180.0649
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME19228194715-0.692194.0409
GLUTAMATE (CAS# 56-86-0); (M-H)-Glutamic acidME19228233032-0.636147.0533
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME192283743-2.051132.0416
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME192284124886-1.319612.1516
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME19228579014-1.62790.0317
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME1922862526-0.738172.0137
GLYCINE (CAS# 56-40-6); (M-H)-GlycineME192287750-0.8375.0327
GLYOXYLATE (CAS# 298-12-4); (M-H)-Glyoxylic acidME192288760-0.77974.0011
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-...-ME192289451-0.915589.0817
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME1922906804-0.928363.0573
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME19229110465-22.945270.2556
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-Cerotic acidME19229210469-25.725396.3966
HIPPURATE (CAS# 495-69-2); (M-H)-Hippuric acidME192293464-4.823179.0578
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME1922945283820-22.829392.2946
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-Indoleacetic acidME192295802-8.125175.0628
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)-IMPME1922978582-1.04348.0489
INOSINE (CAS# 58-63-9); (M-H)-InosineME1922966021-1.804268.0801
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME1922985318532-0.768192.0268
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME1922996306-1.606131.094
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME192300811-1.75130.0276
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-Jasmonic acidME1923015281166-13.184210.1253
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-Jasmonic acidME1923025281166-13.185210.1258
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME192310227-5.36138.0444
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME192311440995-0.726342.1175
LAURIC ACID (CAS# 143-07-7); (M-H)-Lauric acidME1923123893-21.75200.1765
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME1923136106-1.606131.094
L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)-Fucose 1-phosphateME192303439871-0.765244.0333
L-GULONATE (CAS# 6322-07-2); (M-H)-Gulonic acidME192305152304-0.679196.0576
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]Gulonic acidME192304152304-0.95196.0567
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME1923066274-0.696155.0686
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-Lignoceric acidME19231411197-24.783368.3647
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME1923155280450-22.703280.2402
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-RhamnoseME19230725310-0.704164.0691
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-RhamnoseME19230825310-0.681164.068
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-TryptophanME19230916217285-3.615206.0835
MALATE (CAS# 97-67-6); (M-H)-Malic acidME192317222656-0.776134.0216
MALATE (CAS# 97-67-6); (M-H)+[-H2O]Malic acidME192316222656-1.086134.0228
MALEAMATE (CAS# 557-24-4); (M-H)-MaleamateME1923185280451-0.937115.0261
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME192319444266-1.187116.0111
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME192320439186-0.726342.1176
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME192321439186-0.74342.1141
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME19232211914-6.881152.046
MANNITOL (CAS# 69-65-8); (M-H)-MannitolME1923236251-0.662182.0782
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-Mannose 6-phosphateME192324439198-0.729260.0302
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME192325440658-0.726342.1175
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME192326440658-0.74342.114
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME19232794214-0.678194.0782
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME192328487-1.497118.0268
MEVALONIC ACID (CAS# 674-26-0); (M-H)-Mevalonic acidME192329439230-1.768148.0723
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME19233073917-3.59146.0578
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME19233111005-22.438228.2091
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-N-Acetyl-D-glucosamineME192332446101-0.693221.0899
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)-N-Acetylglutamic acidME192334185-1.282189.0639
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME192335448580-4.087191.0615
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-N-AcetylserineME19233665249-0.774147.0531
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-N-Acetyl-mannosamineME19233353477792-0.693221.0899
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-N-Acetyl-D-galactosamineME19234035717-0.693221.0899
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-N-AcetylglycineME1923411097-1.186117.0423
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME19233788064-1.49131.0586
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME19233865065-0.937175.0482
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME19233975619-7.232173.1051
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME192342439197-0.726309.1052
NAD (CAS# 53-84-9); (M-H)-NAD+ME1923475893-1.032663.1077
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H...N-AcetylasparagineME19234399715-0.89174.0623
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-Guanidinosuccinic acidME192344439918-0.671175.0585
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME1923485281120-24.185366.349
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS...NAADPME19234952942300-1.833744.0633
NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)-Nicotinic acid mononucleotideME1923504484-0.759335.0393
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-N-Methyl-D-aspartic acidME1923454376-0.636147.0533
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)-N-Methyl-glutamic acidME192346439377-0.679161.0687
NONANOATE (CAS# 112-05-0); (M-H)-Pelargonic acidME1923518158-18.396158.1296
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME19235221236-1.606131.094
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME192354445639-22.912282.2557
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+DL-O-PhosphoserineME192353106-1.115185.0075
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-Ophthalmic acidME1923557018721-1.211289.1271
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2Oxidized glutathioneME19235665359-1.448612.1493
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME19235765359-1.319612.1516
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME192358439559-0.726342.1175
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME192359439559-0.74342.114
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME192360985-22.832256.24
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME192361445638-22.586254.2245
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME1923626613-3.293219.1106
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME1923636613-3.294219.1108
PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2]PenicillamineME1923645852-1.242149.0524
PENTANOATE (CAS# 109-52-4); (M+HCOO)-Valeric acidME1923657991-1.776102.0671
PHENYL ACETATE (CAS# 122-79-2); (M-H)-Phenyl acetateME192367999-3.849136.0531
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenyl acetateME192366999-3.806136.052
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME1923686140-2.525165.0786
PHYTANATE (CAS# 14721-66-5); (M-H)-Phytanic acidME19236910380830-23.587312.3024
PROPENOATE (CAS# 79-10-7); (M-H)-Acrylic acidME1923706581-1.39672.0218
PTERIN (CAS# 2236-60-4); (M-H)-PterinME19237173000-1.523163.0502
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)-Pyridoxal 5'-phosphateME1923721051-1.287247.0246
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME1923731060-0.77888.0162
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME192374439242-0.733504.1709
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME192375444795-22.257300.2079
RIBITOL (CAS# 488-81-3); (M+CL)-RibitolME19237694154-0.669152.0691
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-RiboflavinME192377493570-7.61376.1382
RIBOFLAVIN (CAS# 83-88-5); (M-H)-RiboflavinME192379493570-7.607376.1383
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-RiboflavinME192378493570-7.61376.1351
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME1923805779-0.679150.0533
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME192159440473-0.922198.0636
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME19216047-4.392130.0629
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-S-AdenosylhomocysteineME192381439155-1.5384.1219
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME192382439155-1.497384.1211
S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)-S-Carboxymethyl-cysteineME192383193653-0.831179.0252
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME1921611149667-0.773158.0323
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME1923845192-13.003202.1207
SERINE (CAS# 56-45-1); (M-H)-SerineME192385617-0.835105.0425
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME192386439285-0.884257.1006
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME1923875281-23.17284.2715
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME19238810457-8.302174.0886
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME1923891110-1.294118.0267
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME1923905988-0.726342.1176
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME1923915988-0.74342.1141
TAURINE (CAS# 107-35-7); (M-H)-TaurineME1923921123-0.675125.0151
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]ThreonineME1923936288-0.774119.0581
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)-trans-4-HydroxyprolineME1923945810-0.938131.0582
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME192395444212-1.151174.0167
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME1923965281127-22.912282.2557
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME19239714925-1.29176.0322
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-Tricosylic acidME19239817085-24.408354.3498
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-TryptophanME1923996305-3.61204.09
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME1924006305-3.613204.0896
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME1924016057-1.303181.0735
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-UDP-galactoseME19240244134987-1.364566.0541
UDP-GLUCOSE (CAS# 133-89-1); (M-H)-UDP-glucoseME19240353477679-1.295566.0541
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)-UDP-N-acetylgalactosamineME19240423724461-0.814607.0811
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-UDP-N-acetylglucosamineME192405445675-1.417607.0808
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-Uracil-5-carboxylic acidME1924076971263-1.249156.0172
URACIL (CAS# 66-22-8); (M-H)-UracilME1924061174-0.718112.027
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME1924106030-0.799324.0363
URIDINE (CAS# 58-96-8); (M-H)-UridineME1924096029-1.11244.0695
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME1924086029-1.088244.0678
URSODIOL (CAS# 128-13-2); (M-H)-Ursodeoxycholic acidME19241131401-21.734392.2923
XANTHINE (CAS# 69-89-6); (M-H)-XanthineME1924121188-1.25152.0331
XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)-XMPME19241473323-1.101364.0402
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME19241364959-2.274284.0757
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME192415135191-0.736150.0521
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME192416449093-3.867219.1122
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME192417449093-3.867219.1122


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 acidME1924256991989-13.437188.1427
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+11-DeoxycortisolME192426440707-15.74346.215
1-(5'-PHOSPHORIBOSYL)-5-AMINO-4-IMIDAZOLECARBOXAMI...AICARME19242065110-0.832338.0643
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+PC 16:0_18:0ME19242918631368-25.437761.5901
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME19243018631368-25.434761.5935
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME192427460602-22.241495.33
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME192428460602-22.25495.3325
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+LPE 18:0ME1924319547068-22.65481.3138
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME1924215460234-0.86101.0481
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME19242227476-2.999281.1113
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O...MG 18:1ME1924235283468-22.847356.2892
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME1924245283468-22.689356.2925
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+LPC 20:0ME19244124779473-23.185551.3897
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME19244224779473-22.963551.3976
2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M+H)+Aminoisobutyric acidME19243422316286-1.394103.0624
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1)...dCMPME19243213945-0.727307.0543
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+2-Deoxy-glucoseME192435439268-0.763164.0698
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME192433187790-1.775267.0955
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME192436853180-3.541118.0639
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19243711427-3.384150.0349
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+2-Methylglutaric acidME19243812046-4.09146.0568
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+2-Methylglutaric acidME19243912046-3.562146.0587
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME1924409023-1.1487.069
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA...Hydroxyphenyllactic acidME1924449378-3.804182.0589
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O]3-Aminoisobutanoic acidME19244564956-1.821103.0636
3'-CMP (CAS# 63-37-6); (M+H)+3'-CMPME19244366535-0.785323.0495
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+3-DehydroxycarnitineME192446725-0.665145.1098
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME1924471662-1.649162.0526
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME1924481662-1.649162.0541
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA...3-Hydroxymethylglutaric acidME1924491662-1.645162.0535
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O...3-HydroxybenzaldehydeME192450101-4.825122.0372
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+HydroxykynurenineME19245111811-1.457224.0775
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+3-MethoxytyrosineME1924529307-2.002211.0829
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+Methylglutaric acidME19245312284-3.562146.0587
3-METHYLADENINE (CAS# 5142-23-4); (M+NA)+3-MethyladenineME1924541673-0.926149.0715
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+3-MethylxanthineME19245570639-2.241166.0498
3-PHOSPHOGLYCERATE (CAS# ); (M+NA)+3-Phosphoglyceric acidME192456439183-0.779185.9923
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME19245718189-1.82145.0743
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+p-Aminobenzoic acidME192458978-2.775137.0478
4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+gamma-Aminobutyric acidME192459119-1.24103.0624
4-COUMARATE (CAS# 501-98-4); (M+NA)+cis-p-Coumaric acidME192460637542-6.9164.0464
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME1924613845-4.923189.0419
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0...4-Hydroxy-3-methoxybenzenemethanolME19246262348-3.911154.0641
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+cis-4-HydroxyprolineME192463440015-0.622131.0592
4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+4-Quinolinecarboxylic acidME19246410243-3.302173.0476
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME19247265728-24.594386.3545
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+5-Amino-levulinic acidME192468137-0.622131.0592
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME192469138-0.652117.0787
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+5'-DeoxyadenosineME192465439182-2.752251.1023
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME192466439176-4.467297.0898
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME192467439176-4.469297.0897
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME1924707405-1.177129.0427
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+Pyroglutamic acidME1924717405-1.179129.0436
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME192473160511-3.591218.107
ACETYLCHOLINE (CAS# 51-84-3); M+AcetylcholineME192474187-3.929146.1173
ADENINE (CAS# 73-24-5); (M+H)+AdenineME192475190-0.883135.0547
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ADPME1924776022-0.862427.0294
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME1924786083-0.911347.0631
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME19247660961-1.776267.0955
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+Adipic acidME192479196-3.562146.0587
ADPGLUCOSE (CAS# ); (M+H)+ADP-glucoseME19248316500-0.917589.0801
ADPGLUCOSE (CAS# ); (M+NA)+ADP-glucoseME19248416500-0.915589.0813
ADP-RIBOSE (CAS# ); (M+H)+ADP-riboseME19248033576-0.763559.0696
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]ADP-riboseME19248133576-1.013559.0714
ADP-RIBOSE (CAS# ); (M+NA)+ADP-riboseME19248233576-0.752559.0708
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O]AlanineME1924855950-1.20889.0476
ALANINE (CAS# 56-41-7); (M+H)+AlanineME1924865950-0.98189.048
ALLANTOIN (CAS# 97-59-6); (M+NA)+AllantoinME192487439714-0.652158.0428
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O]AlloseME192488439507-1.671180.0623
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]AlloseME192489439507-1.645180.0641
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME192490123912-0.701260.0286
ANDROSTERONE (CAS# 53-41-8); (M+NA)+AndrosteroneME1924915879-19.859290.2253
ANTHRANILATE (CAS# 118-92-3); (M+H)+2-Aminobenzoic acidME192492227-5.304137.0477
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]Vitamin CME19249354670067-0.812176.0329
ASPARTATE (CAS# 56-84-8); (M+H)+Aspartic acidME1924945960-0.794133.0378
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME1924952266-10.785188.1055
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME192496239-0.66289.0483
BETAINE (CAS# 107-43-7); (M+H)+BetaineME192498247-0.649117.0787
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME192499247-0.544117.0786
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME192497439186-0.734342.1159
BILIVERDIN (CAS# 114-25-0); (M+H)+BiliverdinME1925005280353-18.482582.2506
BILIVERDIN (CAS# 114-25-0); (M+NA)+BiliverdinME1925015280353-18.486582.2493
BIOTIN (CAS# 58-85-5); (2M+NA)+BiotinME19250211966127-6.278244.0893
BIOTIN (CAS# 58-85-5); (M+H)+BiotinME19250311966127-6.278244.0889
BIOTIN (CAS# 58-85-5); (M+H)+[-H2O]BiotinME19250411966127-6.279244.0903
BIOTIN (CAS# 58-85-5); (M+NA)+BiotinME19250511966127-6.278244.0894
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+Bis(2-ethylhexyl)phthalateME1925068343-23.083390.2779
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...Bis(2-ethylhexyl)phthalateME1925078343-23.082390.2771
BIURET (CAS# 108-19-0); (M+NA)+BiuretME1925087913-1.089103.0383
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+-ME19250985082-9.51189.1019
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19251046891735-23.2643.5056
CAFFEINE (CAS# 58-08-2); (M+H)+CaffeineME1925112519-5.877194.0808
CAFFEINE (CAS# 58-08-2); (M+NA)+CaffeineME1925122519-5.89194.0811
CAPECITABINE (CAS# 154361-50-9); (M+NA)+CapecitabineME19251360953-13.487359.1481
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME192514294-0.734342.1159
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME1925155997-24.594386.3545
CHOLINE (CAS# 62-49-7); M+CholineME192516305-0.629104.1079
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME1925171014-0.658183.0662
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+Choline phosphateME1925181014-0.603183.066
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME192519688597-3.867219.1121
CITRAMALATE (CAS# 2306-22-1); (2M+NA)+Citramalic acidME192520441696-1.248148.038
CITRAMALATE (CAS# 2306-22-1); (M+NA)+Citramalic acidME192521441696-1.239148.0372
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]Citric acidME192522311-0.778192.0258
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME192523311-1.026192.0273
CMP (CAS# 63-37-6); (M+H)+CMPME1925246131-0.749323.0495
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+CorticosteroneME1925255753-15.43346.2171
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+Cortisol 21-acetateME1925265744-15.997404.2176
CORTISONE (CAS# 53-06-5); (M+H)+CortisoneME192527222786-13.418360.1936
CORTISONE (CAS# 53-06-5); (M+NA)+CortisoneME192528222786-13.421360.1938
CREATINE (CAS# 57-00-1); (M+H)+CreatineME192529586-0.661131.0697
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+-ME19253071309782-0.644114.0612
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+NA)+-ME19253171309782-0.641114.0629
CYTIDINE 5'-DIPHOSPHATE (CAS# 63-38-7); (M+H)+CDPME1925336132-0.757403.0189
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H...CDP-cholineME19253413804-0.655488.1057
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K...CDP-cholineME19253513804-0.808488.1098
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+N...CDP-cholineME19253613804-0.656488.1026
CYTIDINE (CAS# 65-46-3); (M+H)+CytidineME1925326175-0.862243.085
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME192537597-0.747111.0439
CYTOSINE (CAS# 71-30-7); (M+NA)+CytosineME192538597-0.72111.0439
DAMP (CAS# 653-63-4); (M+H)+dAMPME19254712599-0.94331.0668
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME1925482969-22.766172.1451
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+L-Dehydroascorbic acidME192549210328-0.78174.0152
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]L-Dehydroascorbic acidME192550210328-1.027174.0148
DEOXYADENOSINE (CAS# 16373-93-6); (M+NA)+DeoxyadenosineME19255113730-1.849251.1025
DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+Deoxycholic acidME192552222528-21.56392.2951
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+DeoxycytidineME19255313711-1.264227.0922
DEPHOSPHO-COA (CAS# 3633-59-8); (M+2H)+23'-Dephospho-CoAME192554444485-3.808687.1482
DEPHOSPHO-COA (CAS# 3633-59-8); (M+H)+3'-Dephospho-CoAME192555444485-3.831687.1442
DETHIOBIOTIN (CAS# 533-48-2); (M+NA)+DethiobiotinME192556445027-8.517214.1326
D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+GalactosamineME1925393034366-0.782179.0799
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O]GalactosamineME1925403034366-0.863179.0803
DGDP (CAS# 653-63-4); (M+H)+dGDPME192557439220-1.192427.0281
D-GLUCOSAMINE 6-SULFATE (CAS# 91674-26-9); (M+H)+Glucosamine 6-sulfateME1925413330962-0.699259.0345
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+Glucose 6-phosphateME1925425958-0.681260.0298
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+Glucose 6-phosphateME1925435958-0.701260.0286
DGMP (CAS# 902-04-5); (M+H)+dGMPME1925586994968-1.256347.0618
DIMETHYL MALEATE (CAS# 624-48-6); (M+NA)+Dimethyl maleateME1925605271565-4.811144.0413
DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA...Tert-butoxycarbonyl anhydrideME19255990495-5.664218.1141
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O]2-Amino-2-deoxy-D-mannoseME1925443034366-0.863179.0803
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O]D-OrnithineME1925456262-0.496132.0888
DOXYLAMINE (CAS# 469-21-6); (M+H)+DoxylamineME1925613162-5.858270.1722
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]PsicoseME19254690008-0.734180.0631
EDTA (CAS# 60-00-4); (M+NA)+Edetic acidME1925626049-1.246292.0888
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME192563637517-22.742282.2564
ERUCIC ACID (CAS# 112-86-7); (M+NA)+cis-Erucic acidME1925645281116-23.459338.3215
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ErythritolME192565222285-0.648122.0589
ESTRONE (CAS# 53-16-7); (M+H)+EstroneME1925665870-16.331270.1607
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+Ethylmalonic acidME19256711756-2.93132.0433
FERULATE (CAS# 1135-24-6); (M+H)+trans-Ferulic acidME192568445858-8.467194.0563
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)...FADME192569643975-6.424785.1563
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA...FADME192570643975-6.431785.1546
FOLIC ACID (CAS# 59-30-3); (M+H)+Folic acidME1925716037-5.832441.1388
FOLIC ACID (CAS# 59-30-3); (M+NA)+Folic acidME1925726037-5.846441.141
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME1925735984-0.642180.0635
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+gamma-ButyrolactoneME1925747302-2.09986.0369
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME192575123938-0.941250.0633
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME192576123938-0.963250.0626
GDPMANNOSE (CAS# ); (M+H)+GDP-mannoseME19257718396-0.779605.0715
GDPMANNOSE (CAS# ); (M+NA)+GDP-mannoseME19257818396-0.754605.0716
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+Gibberellin A3ME1925796466-8.516346.1401
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+Gibberellin A3ME1925806466-8.516346.1417
GLUCOSE (CAS# 50-99-7); (2M+NA)+GlucoseME1925815793-0.595180.0619
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME1925825793-0.734180.0631
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME1925835793-0.616180.0635
GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+Glucuronic acidME19258494715-0.977194.0433
GLUTAMATE (CAS# 56-86-0); (M+H)+Glutamic acidME19258533032-0.63147.0536
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME19258633032-0.626147.0535
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME1925875961-0.608146.0686
GLUTARATE (CAS# 110-94-1); (M+NA)+Glutaric acidME192588743-2.056132.043
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME192589124886-1.333612.1519
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME192590124886-1.324612.1565
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O]GlyceraldehydeME19259179014-1.64890.0315
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]GlyceraldehydeME19259279014-1.64490.0324
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME1925939548796-20.316449.3138
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+Glycolithocholic acidME192594115245-21.825433.3218
GUANINE (CAS# 73-40-5); (M+H)+GuanineME192595764-0.969151.0485
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+...-ME192597451-0.917589.0801
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+...-ME192598451-0.915589.0813
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+GMPME1925996804-0.929363.0582
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME1925966802-1.799283.0944
HIPPURATE (CAS# 495-69-2); (M+NA)+Hippuric acidME192600464-4.825179.0584
HOMOSERINE (CAS# 672-15-1); (M+H)+HomoserineME19260112647-0.705119.0593
HOMOSERINE (CAS# 672-15-1); (M+NA)+HomoserineME19260212647-0.628119.0588
HYPOXANTHINE (CAS# 68-94-0); (M+H)+HypoxanthineME192603790-0.927136.0397
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+HypoxanthineME192604790-0.818136.0389
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)...-ME19260510444113-12.858236.1038
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME192607800-1.784159.0682
INDOLE (CAS# 120-72-9); (2M+NA)+IndoleME192606798-6.531117.0569
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+H)+IMPME1926098582-1.326348.0437
INOSINE (CAS# 58-63-9); (M+H)+InosineME1926086021-1.756268.0828
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME1926106306-1.507131.0947
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME1926116306-1.595131.0944
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+Jasmonic acidME1926125281166-13.187210.1256
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+Jasmonic acidME1926135281166-13.188210.1256
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME192614161166-2.198208.0839
KYNURENINE (CAS# 343-65-7); (M+NA)+KynurenineME192615161166-2.195208.0833
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+2-Aminobenzoic acidME192623227-5.359138.0454
LACTOSE (CAS# 63-42-3); (M+K)+LactoseME192624440995-0.73342.1163
LACTOSE (CAS# 63-42-3); (M+NA)+LactoseME192625440995-0.734342.1159
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+AllothreonineME19261699289-0.705119.0593
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME19261799289-0.629119.0586
LANOSTEROL (CAS# 79-63-0); (M+NA)+LanosterolME192626246983-23.318426.389
LANTHIONINE (CAS# 3183-08-2); (M+H)+LanthionineME192627102950-0.915208.0513
L-ARGININE (CAS# 74-79-3); (M+NA)+ArginineME1926186322-0.576174.111
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+CAR 12:0ME192628168381-17.956343.2706
L-CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME19261910917-0.641161.1051
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME1926296106-1.606131.0947
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME1926306106-1.604131.0944
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+LTB4ME1926315280492-20.721336.2283
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+LTB4ME1926325280492-20.748336.2326
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME1926206274-0.718155.0683
L-HISTIDINOL (CAS# 4836-52-6); (M+NA)+L-HistidinolME192621165271-0.854141.0892
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME1926339903-22.401376.2944
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+TryptophanME19262216217285-3.616206.084
LUMICHROME (CAS# 1086-80-2); (M+NA)+LumichromeME1926345326566-10.929242.0818
LYSINE (CAS# 56-87-1); (M+H)+LysineME1926355962-0.514146.1049
MALATE (CAS# 636-61-3); (M+NA)+Malic acidME192636222656-0.778134.0217
MALEAMATE (CAS# 557-24-4); (M+H)+MaleamateME1926375280451-0.895115.0262
MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME192638439186-0.734342.1159
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+Mannose 6-phosphateME192639439198-0.701260.0286
MELATONIN (CAS# 73-31-4); (M+NA)+MelatoninME192640896-8.547232.1228
MELIBIOSE (CAS# 585-99-9); (M+K)+MelibioseME192641440658-0.73342.1163
MELIBIOSE (CAS# 585-99-9); (M+NA)+MelibioseME192642440658-0.734342.1159
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME1926436137-0.994149.0513
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME19264494214-0.909194.0799
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME1926455281929-16.11224.1402
METHYLMALONATE (CAS# 516-05-2); (M+NA)+Methylmalonic acidME192646487-1.29118.0271
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+Mevalonic acidME192647439230-1.651148.075
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+Monomethyl glutaric acidME19264873917-3.562146.0587
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME192649892-0.616180.0634
N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+H)+N1-AcetylspermineME192683916-0.729244.2252
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (2M+NA)+N-Acetyl-D-glucosamineME192650446101-0.699221.0921
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H...N-Acetyl-D-glucosamineME192651446101-0.816221.0887
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+N-Acetylglutamic acidME192652185-1.281189.0637
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+...N-Acetylglutamic acidME192653185-1.278189.064
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME192654185-1.278189.0639
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME192655448580-4.088191.0616
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H...N-AcetylmethionineME192656448580-4.089191.0614
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME192657448580-4.089191.0619
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+N-AcetylserineME19265865249-0.824147.0532
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME19265965249-0.831147.0536
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+N-AcetylserineME19266065249-0.804147.0542
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2...N-Acetyl-D-galactosamineME19267135717-0.816221.0887
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+N-AcetylalanineME19266188064-1.177131.0576
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O]N-AcetylalanineME19266288064-1.701131.0582
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME19266388064-1.472131.0586
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+N-Acetylaspartic acidME19266465065-0.944175.0481
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-...N-Acetylaspartic acidME19266565065-0.935175.048
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+N-Acetylaspartic acidME19266665065-0.94175.0489
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M+H)+N-AcetylcysteineME19266712035-3.386324.0424
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+N-AcetylleucineME19266875619-7.23173.1037
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME19266975619-7.214173.1051
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+N-AcetylphenylalanineME19267074839-7.735207.0906
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+N-Acetylneuraminic acidME192672439197-0.743309.1067
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+N-Acetylneuraminic acidME192673439197-0.722309.1056
NAD (CAS# 53-84-9); (M+2H)+2NAD+ME1926845893-1.022663.1118
NAD (CAS# 53-84-9); (M+H)+NAD+ME1926855893-1.006663.1094
NAD (CAS# 53-84-9); (M+NA)+NAD+ME1926865893-1.024663.1081
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+H...N-AcetylasparagineME19267499715-0.886174.0636
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+N...N-AcetylasparagineME19267599715-0.79174.0633
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME19267692907-0.893188.1149
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+N-CyclohexylformamideME19267713017-7.969127.0992
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME19267813017-7.964127.0987
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME192687936-1.125122.0484
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H...Nicotinamide ribotideME19268814180-1.033334.0559
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+N...Nicotinamide ribotideME19268914180-0.677334.0557
NICOTINE (CAS# 54-11-5); (M+H)+NicotineME192690157672-1.246162.1149
NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS...NAADPME19269152942300-1.885744.0543
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+N-Methyl-D-aspartic acidME1926794376-0.63147.0536
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+N-Methyl-D-aspartic acidME1926804376-0.639147.0541
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O...N-Methyl-glutamic acidME192681439377-2.029161.0698
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME1926825570-0.468137.0476
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME19269221236-1.606131.0947
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]NormetanephrineME192693688100-2.527183.0895
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME19269565098-0.876117.08
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME19269465098-0.875117.0794
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME19269618230-0.917203.116
OLEAMIDE (CAS# 301-02-0); (M+H)+OleamideME1927025283387-22.605281.2694
OLEIC ACID (CAS# 112-80-1); (M+H)+Oleic acidME192703445639-22.553282.2542
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME192704445639-22.532282.2565
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+DL-O-PhosphoserineME192697106-0.625185.0072
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+DL-O-PhosphoserineME192698106-0.828185.0082
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+NA)+DL-O-PhosphoserineME192699106-0.736185.0105
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+DL-O-PhosphoserineME19270068841-0.82185.0082
O-PHOSPHOSERINE (CAS# 407-41-0); (M+NA)+DL-O-PhosphoserineME19270168841-0.719185.0106
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME1927057018721-1.208289.1273
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME19270665359-1.324612.1565
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME19270765359-1.333612.1519
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME192708439559-0.734342.1156
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME19270911953816-21.286399.3314
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+CAR 16:0ME19271011953816-21.287399.3333
PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O]PantolactoneME192711439368-3.293130.0625
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME1927126613-3.294219.1106
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME1927136613-3.295219.1107
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME1927144687-4.266180.0648
PHENYL ACETATE (CAS# 122-79-2); (M+H)+Phenyl acetateME192715999-3.911136.0535
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+Phenylacetic acidME192716999-3.911136.0535
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME1927176140-2.527165.0789
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME1927186140-2.527165.0789
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+PhosphocreatineME1927199548602-0.65211.0362
PHTHALATE (CAS# 88-99-3); (M+NA)+Phthalic acidME1927201017-4.843166.0279
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME192721164619-0.909194.0799
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME192722849-1.147129.0782
PROLINE (CAS# 147-85-3); (M+H)+ProlineME192723145742-0.689115.0637
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME192724145742-0.686115.0635
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O]PGE2ME1927255280360-16.911352.2246
PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ProtoporphyrinME1927264971-22.832562.262
PURINE (CAS# 120-73-0); (M+NA)+PurineME1927271044-1.57120.0446
PYRIDOXAL (CAS# 66-72-8); (M+H)+PyridoxalME1927281050-1.198167.0566
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+Pyridoxal 5'-phosphateME1927291051-1.323247.0251
PYRIDOXINE (CAS# 65-23-6); (M+H)+PyridoxineME1927301054-1.142169.0739
PYRROLE-2-CARBOXYLIC ACID (CAS# 634-97-9); (M+H)+Pyrrole-2-carboxylic acidME19273112473-3.302111.0317
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME19273279050-22.135302.2449
RAFFINOSE (CAS# 512-69-6); (M+K)+RaffinoseME192733439242-0.886504.1702
RAFFINOSE (CAS# 512-69-6); (M+NA)+RaffinoseME192734439242-0.744504.1714
RETINOATE (CAS# 302-79-4); (M+H)+Retinoic acidME192735444795-20.588300.2061
RIBITOL (CAS# 488-81-3); (M+NA)+RibitolME19273694154-0.643152.0679
RIBOFLAVIN (CAS# 83-88-5); (M+H)+RiboflavinME192737493570-7.611376.1385
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+RiboflavinME192738493570-7.611376.1393
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME192739439155-1.497384.1216
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+S-AdenosylmethionineME19274034755-0.737398.1371
SALICYLAMIDE (CAS# 65-45-2); (M+H)+SalicylamideME1927415147-5.304137.0477
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+SalsolinolME1924187157331-1.492179.0952
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME1927421088-0.66289.0483
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+4,5-Dihydroorotic acidME1924191149667-0.77158.0321
SEBACIC ACID (CAS# 111-20-6); (M+NA)+Sebacic acidME1927435192-13.009202.1221
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+SelenocystamineME192744115119-0.511247.9316
SERINE (CAS# 56-45-1); (M+H)+SerineME192745617-0.916105.0429
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME192746439285-0.632257.103
SORBIC ACID (CAS# 110-44-1); (M+H)+Sorbic acidME192747643460-3.293112.0521
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME1927481102-0.54145.1582
SPERMIDINE (CAS# 124-20-9); (M+NA)+SpermidineME1927491102-0.543145.1572
SPERMINE (CAS# 71-44-3); (M+H)+SpermineME1927501103-0.533202.2153
SPHINGANINE (CAS# 764-22-7); (M+H)+SphinganineME192751644260-20.954301.2954
SPHINGANINE (CAS# 764-22-7); (M+NA)+SphinganineME192752644260-20.996301.2952
SPHINGOSINE (CAS# 123-78-4); (M+H)+SphingosineME1927535280335-20.388299.2811
STACHYOSE (CAS# 54261-98-2); (M+K)+StachyoseME192754439531-0.763666.2171
STACHYOSE (CAS# 54261-98-2); (M+NA)+StachyoseME192755439531-0.772666.2187
SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O]Suberic acidME19275610457-8.303174.0907
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME19275710457-8.307174.0907
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME1927585988-0.734342.1159
TAURINE (CAS# 107-35-7); (M+H)+TaurineME1927591123-0.734125.0157
TAURINE (CAS# 107-35-7); (M+K)+TaurineME1927601123-0.658125.0149
TAURINE (CAS# 107-35-7); (M+NA)+TaurineME1927611123-0.633125.0146
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+Taurocholic acidME1927626675-18.181515.2901
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O]Taurolithocholic acidME192763439763-22.079483.3013
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+Taurolithocholic acidME192764439763-21.876483.3048
THEOBROMINE (CAS# 83-67-0); (M+H)+TheobromineME1927655429-3.46180.0661
THEOBROMINE (CAS# 83-67-0); (M+NA)+TheobromineME1927665429-3.51180.0644
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+TheophyllineME1927672153-4.275180.0648
THIAMIN (CAS# 59-43-8); M+ThiamineME1927681130-0.646265.1122
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]ThiamineME1927691130-0.646265.1128
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME1927706288-0.724119.0586
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+NA...TMPME19277112803287-1.358322.0542
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+NA)...TMPME19277212803287-1.728322.0584
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+trans-4-HydroxyprolineME1927735810-0.622131.0592
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+TrimethylamineME1927741146-0.73559.0738
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME1927756305-3.615204.0898
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME1927766305-3.616204.0898
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME1927776057-1.302181.0739
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME1927786057-1.294181.0756
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O]UDP-N-acetylgalactosamineME19277923724461-1.065607.0858
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+UDP-N-acetylgalactosamineME19278023724461-0.784607.0807
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+UDP-N-acetylglucosamineME192781445675-1.362607.0794
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)...UDP-N-acetylglucosamineME192782445675-1.446607.0774
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+Uracil-5-carboxylic acidME1927836971263-1.255156.0159
URATE (CAS# 69-93-2); (M+H)+Uric acidME1927841175-1.017168.0292
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+UMPME1927876030-1.012324.0384
URIDINE (CAS# 58-96-8); (M+H)+UridineME1927856029-1.427244.0671
URIDINE (CAS# 58-96-8); (M+NA)+UridineME1927866029-1.102244.0696
UROCANATE (CAS# 104-98-3); (M+H)+Urocanic acidME192788736715-0.98138.0436
VALINE (CAS# 72-18-4); (M+H)+ValineME1927896287-0.875117.0794
VALINE (CAS# 72-18-4); (M+NA)+ValineME1927906287-0.722117.0784
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME1927911188-1.255152.033
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME19279264959-2.276284.0756
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O]XyloseME192793135191-1.757150.0541
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME192794449093-3.867219.1121


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