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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
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-11-DeoxycortisolME193929440707-15.397-
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-11-DeoxycortisolME193930440707-15.392-
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-PC 16:0_18:0ME19393218631368-25.448-
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-PC 16:0_18:0ME19393318631368-25.541-
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-LPC 16:0ME193931460602-22.299-
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-LPE 18:0ME1939349547068-22.669-
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-1-MethyladenosineME19392727476-3.259-
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-MG 18:1ME1939285283468-22.648-
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-LPC 20:0ME19394424779473-22.726-
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-LPC 20:0ME19394524779473-22.918-
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-SM 18:1;O2/24:0ME19394644260127-27.834-
2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ...PhosphoethanolamineME1939371015-0.683-
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1)...dCMPME19393513945-0.706-
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-2-Deoxy-glucoseME193938439268-0.688-
2'-DEOXYINOSINE (CAS# 890-38-0); (M-H)-DeoxyinosineME19393665058-2.092-
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME193939853180-3.388-
2-HYDROXYBUTYRATE (CAS# ); (M-H)-2-Hydroxybutyric acidME19394011266-1.756-
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-2-Methylglutaric acidME19394112046-3.565-
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-Citraconic acidME193942643798-2.401-
2-OXOADIPATE (CAS# 3184-35-8); (M-H)-Oxoadipic acidME19394371-1.486-
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)...Hydroxyphenyllactic acidME1939479378-3.813-
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2...3beta-Hydroxy-5alpha-pregnan-20-oneME19395592787-20.519-
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# )...Dehydroepiandrosterone sulfateME19395612594-15.579-
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)...3-Hydroxymethylglutaric acidME1939481662-1.599-
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)-HydroxykynurenineME19394911811-1.093-
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-Resorcinol monoacetateME19395012122-7.492-
3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)-Hydroxypyruvic acidME193951964-0.844-
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-Methylglutaric acidME19395212284-3.555-
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)-3-Methyladipic acidME19395312292-5.701-
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M-H)-Ureidopropionic acidME193954111-0.719-
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-4-Hydroxybenzoic acidME193957135-4.014-
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-KetoleucineME19395870-4.899-
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-KetoleucineME19395970-4.899-
4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)-4-Nitrobenzoic acidME193960101532566-8.514-
4-NITROPHENOL (CAS# 100-02-7); (M-H)-4-NitrophenolME193961980-7.037-
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-4-Pyridoxic acidME1939626723-1.903-
5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)-5-Aminopentanoic acidME193966138-0.99-
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-5'-DeoxyadenosineME193963439182-2.519-
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-5-Hydroxyindoleacetic acidME1939671826-4.27-
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)-5-Methyltetrahydrofolic acidME1939689825434-3.664-
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-5'-MethylthioadenosineME193964439176-4.487-
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-5'-MethylthioadenosineME193965439176-4.486-
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-Pyroglutamic acidME1939697405-1.152-
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-5-ValerolactoneME19397010953-1.926-
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)-Pimelic acidME193971385-5.701-
7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)...7-Aminocephalosporanic acidME193972441328-1.569-
ACETOACETATE (CAS# 541-50-4); (M-H)-Acetoacetic acidME19397396-2.847-
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+AMPME1939756083-0.963-
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)-AMPME1939766083-0.954-
ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)...Adenosine phosphosulfateME19397710238-0.593-
ADENOSINE (CAS# 58-61-7); (M+HCOO)-AdenosineME19397460961-1.657-
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-Adipic acidME193978196-3.555-
ADP-RIBOSE (CAS# ); (M-H)-ADP-riboseME19397933576-0.957-
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]AlloseME193980439507-1.604-
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M...Galactose 1-phosphateME193981123912-0.726-
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H...2-Hydroxyisobutyric acidME193982440873-1.756-
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-alpha-Linolenic acidME1939835280934-22.847-
ARABITOL (CAS# 7643-75-6); (M+CL)-ArabitolME19398494154-0.671-
ARABITOL (CAS# 7643-75-6); (M+HCOO)-ArabitolME19398594154-0.731-
ARACHIDONATE (CAS# 506-32-1); (M-H)-Arachidonic acidME193986444899-22.707-
ASPARAGINE (CAS# 70-47-3); (M-H)-AsparagineME1939876267-0.719-
ASPARTATE (CAS# 56-84-8); (M-H)-Aspartic acidME1939885960-0.65-
AZELAIC ACID (CAS# 123-99-9); (M-H)-Azelaic acidME1939892266-10.724-
BETA-ALANINE (CAS# 107-95-9); (M-H)-beta-AlanineME193990239-0.646-
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85...AnserineME193991112072-0.622-
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]MaltoseME193992439186-0.719-
BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O]MaltoseME193993439186-0.838-
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME193994439186-0.686-
BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME193995439186-0.777-
BIOTIN (CAS# 58-85-5); (2M-H)-BiotinME19399611966127-5.887-
BIOTIN (CAS# 58-85-5); (M-H)-BiotinME19399711966127-6.254-
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)...Bis-gamma-glutamylcystineME19399890657696-1.042-
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19399946891735-23.252-
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19400046891735-22.94-
CAPRYLIC ACID (CAS# 124-07-2); (M-H)-Caprylic acidME194001379-10.095-
CATECHOL (CAS# 120-80-9); (M-H)-PyrocatecholME194002289-2.732-
CELLOBIOSE (CAS# 528-50-7); (M+CL)-CellobioseME194003294-0.686-
CHOLATE (CAS# 81-25-4); (2M-H)-Cholic acidME194004221493-20.35-
CHOLATE (CAS# 81-25-4); (M+CL)-Cholic acidME194005221493-20.348-
CHOLATE (CAS# 81-25-4); (M-H)-Cholic acidME194006221493-20.341-
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-...Cholesterol sulfateME19400765076-23.964-
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)-Choline phosphateME1940081014-0.624-
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-cs-Gondoic acidME1940095282768-23.257-
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-cis-Vaccenic acidME1940105282761-22.929-
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-cis-ZeatinME194011688597-3.896-
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-cis-ZeatinME194012688597-3.892-
CITRAMALATE (CAS# 2306-22-1); (M-H)-Citramalic acidME194013441696-1.351-
CITRATE (CAS# 77-92-9); (M-H)-Citric acidME194014311-0.885-
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-CorticosteroneME1940155753-15.395-
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-CorticosteroneME1940165753-15.392-
CORTISONE (CAS# 53-06-5); (M+HCOO)-CortisoneME194017222786-13.38-
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+H...Cycloheptanecarboxylic acidME19401815091-10.724-
CYSTATHIONINE (CAS# 56-88-2); (M-H)-CystathionineME194019439258-0.69-
CYSTINE (CAS# 56-89-3); (M-H)-CystineME1940206857538-0.637-
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (2M-...Cytidine 5'-diphosphocholineME19402213804-0.577-
CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+C...Cytidine 5'-diphosphocholineME19402313804-0.75-
CYTIDINE (CAS# 65-46-3); (M-H)-CytidineME1940216175-0.657-
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-ArabinoseME19402466308-0.783-
DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)-L-Dehydroascorbic acidME194034210328-0.801-
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-L-Dehydroascorbic acidME194036210328-0.8-
DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)-L-Dehydroascorbic acidME194035210328-0.847-
DEOXYADENOSINE (CAS# 16373-93-6); (M-H)-DeoxyadenosineME19403713730-1.556-
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-Deoxycholic acidME194038222528-21.778-
DEOXYCYTIDINE (CAS# 951-77-9); (M-H)-DeoxycytidineME19404013711-0.618-
DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)-DeoxycytidineME19403913711-0.996-
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-DeoxyuridineME19404113712-1.616-
DEOXYURIDINE (CAS# 951-78-0); (M-H)-DeoxyuridineME19404313712-1.637-
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-DeoxyuridineME19404213712-1.64-
DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)-3'-Dephospho-CoAME194044444485-3.759-
D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)-GalactosamineME1940253034366-0.646-
D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)-GlucosamineME194026439213-0.646-
D-GLUCOSAMINE (CAS# 3416-24-8); (M-H)-GlucosamineME194027439213-0.616-
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)-Glucose 6-phosphateME1940285958-0.726-
DGMP (CAS# 902-04-5); (M-H)-dGMPME1940456994968-1.164-
DIACETYL (CAS# 431-03-8); (M+HCOO)-DiacetylME194046650-2.056-
DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)-3,4-Dihydroxymandelic acidME19404785782-0.919-
D-LYXOSE (CAS# 1114-34-7); (M+CL)-LyxoseME19402965550-0.728-
D-LYXOSE (CAS# 1114-34-7); (M-H)-LyxoseME19403065550-0.682-
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-Docosahexaenoic acidME194048445580-22.688-
D-ORNITHINE (CAS# 348-66-3); (M-H)-D-OrnithineME1940316262-0.568-
D-PSICOSE (CAS# 551-68-8); (M+CL)-PsicoseME19403290008-0.656-
D-TAGATOSE (CAS# 87-81-0); (M+CL)-D-TagatoseME19403390008-0.656-
EDTA (CAS# 60-00-4); (M-H)-Edetic acidME1940496049-1.159-
ELAIDIC ACID (CAS# 112-79-8); (M-H)-Elaidic acidME194050637517-22.929-
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)--ME194051115196-19.808-
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)...-ME194052115196-19.809-
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)-PhosphoethanolamineME1940531015-0.696-
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-Ethylmalonic acidME19405411756-2.596-
FRUCTOSE (CAS# 57-48-7); (M+CL)-FructoseME1940555984-0.656-
FRUCTOSE (CAS# 57-48-7); (M+HCOO)-FructoseME1940565984-0.674-
FUMARATE (CAS# 110-17-8); (2M-H)-Fumaric acidME194057444972-1.22-
FUMARATE (CAS# 110-17-8); (M-H)-Fumaric acidME194058444972-1.266-
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-Galacturonic acidME19405984740-0.813-
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)-gamma-ButyrolactoneME1940607302-2.056-
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)...gamma-GlutamylcysteineME194061123938-1.003-
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-gamma-Linolenic acidME1940625280933-22.847-
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)--ME1940636466-8.497-
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)--ME1940646466-8.502-
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)--ME1940656466-8.498-
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]Glucaric acidME19406633037-0.724-
GLUCONIC ACID (CAS# 526-95-4); (M-H)-Gluconic acidME19406710690-0.818-
GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)-Glucose 1-phosphateME19406965533-0.726-
GLUCOSE (CAS# 50-99-7); (M+CL)-GlucoseME1940685793-0.656-
GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)-Glucuronic acidME19407094715-0.666-
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-Glucuronic acidME19407194715-0.813-
GLUTAMINE (CAS# 56-85-9); (M-H)-GlutamineME1940725961-0.635-
GLUTARATE (CAS# 110-94-1); (M-H)-Glutaric acidME194073743-2.056-
GLUTATHIONE (CAS# 27025-41-8); (M-H)-GlutathioneME194074124886-1.367-
GLYCERALDEHYDE 3-PHOSPHATE DIETHYL ACETAL (CAS# 93...-ME1940763334922-3.348-
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]GlyceraldehydeME19407579014-1.647-
GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)-sn-Glycero-2-phosphateME1940772526-0.72-
GLYCINE (CAS# 56-40-6); (M-H)-GlycineME194078750-0.634-
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-Glycocholic acidME19407910140-18.867-
GUANINE (CAS# 73-40-5); (M-H)-GuanineME194080764-0.844-
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)-GMPME1940836804-1-
GUANOSINE (CAS# 118-00-3); (M+CL)-GuanosineME1940816802-1.768-
GUANOSINE (CAS# 118-00-3); (M-H)-GuanosineME1940826802-1.833-
HEPTADECANOATE (CAS# 506-12-7); (M-H)-Margaric acidME19408410465-22.999-
HOMOVANILLATE (CAS# 306-08-1); (M-H)-Homovanillic acidME1940851738-5.707-
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-Hyodeoxycholic acidME1940865283820-22.889-
HYPOTAURINE (CAS# 300-84-5); (M-H)-HypotaurineME194087107812-0.629-
HYPOXANTHINE (CAS# 68-94-0); (M-H)-HypoxanthineME194088790-1.116-
INDICAN (CAS# 487-60-5); (2M+CL)-[-H2O]IndicanME194089441564-1.025-
INOSINE (CAS# 58-63-9); (M+CL)-InosineME1940906021-1.777-
INOSINE (CAS# 58-63-9); (M-H)-InosineME1940916021-1.826-
ISOCITRATE (CAS# 320-77-4); (M-H)-Isocitric acidME1940925318532-0.734-
ISOLEUCINE (CAS# 73-32-5); (M-H)-IsoleucineME1940936306-1.613-
ITACONATE (CAS# 97-65-4); (M-H)-Itaconic acidME194094811-1.852-
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)--ME1940955281166-13.139-
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)--ME1940965281166-13.139-
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-2-Aminobenzoic acidME194105227-5.359-
LACTOSE (CAS# 63-42-3); (M+CL)-LactoseME194106440995-0.686-
LACTOSE (CAS# 63-42-3); (M-H)-LactoseME194107440995-0.811-
LANTHIONINE (CAS# 3183-08-2); (M-H)-LanthionineME194108102950-0.838-
L-ARGININE (CAS# 74-79-3); (M-H)-ArginineME1940976322-0.62-
LEUCINE (CAS# 328-39-2); (M-H)-LeucineME1941096106-1.613-
LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)-LTB4ME1941105280492-20.73-
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]Gulonic acidME194098152304-0.673-
L-HISTIDINE (CAS# 71-00-1); (M-H)-HistidineME1940996274-0.627-
LINOLEATE (CAS# 60-33-3); (M-H)-Linoleic acidME1941115280450-22.728-
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)-Methionine sulfoximineME19410089034-0.673-
L-ORNITHINE (CAS# 70-26-8); (M-H)-OrnithineME1941016262-0.568-
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-RhamnoseME19410225310-0.688-
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-RhamnoseME19410325310-0.62-
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)--ME19410416217285-3.625-
LUMICHROME (CAS# 1086-80-2); (M-H)-LumichromeME1941125326566-10.913-
LYSINE (CAS# 56-87-1); (M-H)-LysineME1941135962-0.574-
MALATE (CAS# 97-67-6); (M-H)-Malic acidME194115222656-0.867-
MALATE (CAS# 97-67-6); (M-H)+[-H2O]Malic acidME194114222656-0.771-
MALEAMATE (CAS# 557-24-4); (M-H)-MaleamateME1941165280451-0.669-
MALEIC ACID (CAS# 110-16-7); (M-H)-Maleic acidME194117444266-1.036-
MALONATE (CAS# 141-82-2); (M-H)-Malonic acidME194118867-0.876-
MALONIC ACID-D4 (CAS# 813-56-9); (M-H)-Malonic acidME194119867-0.876-
MALTOSE (CAS# 69-79-4); (M+CL)-MaltoseME194120439186-0.686-
MALTOSE (CAS# 69-79-4); (M+HCOO)-MaltoseME194121439186-0.777-
MANDELIC ACID (CAS# 611-71-2); (M-H)-Mandelic acidME19412211914-5.63-
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)-Mannose 6-phosphateME194123439198-0.726-
MELIBIOSE (CAS# 585-99-9); (M+CL)-MelibioseME194124440658-0.686-
MELIBIOSE (CAS# 585-99-9); (M+HCOO)-MelibioseME194125440658-0.777-
METHIONINE (CAS# 63-68-3); (M-H)-MethionineME1941266137-1.043-
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)...Methyl beta-D-galactosideME19412794214-0.953-
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCO...Methyl beta-D-galactosideME19412894214-0.656-
METHYLMALONATE (CAS# 516-05-2); (M-H)-Methylmalonic acidME194129487-1.328-
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-Monomethyl glutaric acidME19413073917-3.555-
MYRISTIC ACID (CAS# 544-63-8); (M-H)-Myristic acidME19413111005-22.456-
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-Myristoleic acidME1941325281119-22.128-
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-N-AcetylmethionineME194134448580-4.081-
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)-N-Acetyl-D-tryptophanME194133439917-7.952-
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-N-AcetylalanineME19413588064-1.521-
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-N-Acetylaspartic acidME19413665065-0.649-
N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)-N-AcetylcysteineME19413712035-3.614-
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)-N-AcetylleucineME19413875619-7.191-
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)-N-AcetylphenylalanineME19413974839-7.727-
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-N-Acetylneuraminic acidME194140439197-0.535-
NAD (CAS# 53-84-9); (M-H)-NAD+ME1941455893-0.926-
N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)-Guanidinosuccinic acidME194141439918-0.785-
NERVONIC ACID (CAS# 506-37-6); (M-H)-Nervonic acidME1941465281120-24.15-
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052...Nicotinamide purin-6-ol-dinucleotideME194147440334-1.219-
NICOTINATE (CAS# 59-67-6); (M-H)-Nicotinic acidME194148938-1.076-
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)-N-NitrosodiethanolamineME19414214223-0.746-
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-N-Oleoyl glycineME1941436436908-22.286-
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)-N-Oleoyl glycineME1941446436908-22.531-
NORLEUCINE (CAS# 327-57-1); (M-H)-NorleucineME19414921236-1.613-
OLEIC ACID (CAS# 112-80-1); (M-H)-Oleic acidME194151445639-22.929-
OPHTHALMIC ACID (CAS# 495-27-2); (M-H)-Ophthalmic acidME1941527018721-1.227-
OROTATE (CAS# 65-86-1); (M-H)-Orotic acidME194153967-0.875-
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)-o-SuccinylhomoserineME194150439406-0.901-
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2Oxidized glutathioneME19415465359-1.398-
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)-Oxidized glutathioneME19415565359-1.367-
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-...p-AcetamidophenylglucuronideME19415683944-1.948-
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-...p-AcetamidophenylglucuronideME19415783944-2.257-
PALATINOSE (CAS# 343336-76-5); (M+CL)-PalatinoseME194158439559-0.686-
PALATINOSE (CAS# 343336-76-5); (M+HCOO)-PalatinoseME194159439559-0.777-
PALMITATE (CAS# 57-10-3); (M-H)-Palmitic acidME194160985-22.847-
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-Palmitoleic acidME194161445638-22.59-
PANTOTHENATE (CAS# 79-83-4); (M+CL)-Pantothenic acidME1941626613-3.279-
PANTOTHENATE (CAS# 79-83-4); (M-H)-Pantothenic acidME1941636613-3.281-
PARAXANTHINE (CAS# 611-59-6); (M-H)-ParaxanthineME1941644687-4.386-
PENTANOATE (CAS# 109-52-4); (M+HCOO)-Valeric acidME1941657991-2.218-
PHENYL ACETATE (CAS# 122-79-2); (M-H)-Phenylacetic acidME194167999-3.845-
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-Phenylacetic acidME194166999-3.813-
PHENYLACETIC ACID (CAS# 103-82-2); (M+HCOO)-Phenylacetic acidME194168999-5.707-
PHENYLALANINE (CAS# 63-91-2); (M-H)-PhenylalanineME1941696140-2.521-
PHENYLPYRUVATE (CAS# 156-06-9); (M-H)-Phenylpyruvic acidME194170997-5.515-
PHOSPHOCREATINE (CAS# 67-07-2); (M-H)-PhosphocreatineME1941719548602-1.136-
PICOLINIC ACID (CAS# 98-98-6); (M-H)-Picolinic acidME1941721018-1.065-
PINITOL (CAS# 10284-63-6); (M+CL)-PinitolME194173164619-0.96-
PROPENOATE (CAS# 79-10-7); (M-H)-Acrylic acidME1941746581-1.001-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)-PGE2ME1941755280360-16.865-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-PGE2ME1941765280360-16.88-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)-[-H2O]PGE2ME1941775280360-16.908-
PTERIN (CAS# 2236-60-4); (M-H)-PterinME19417873000-1.53-
PURINE (CAS# 120-73-0); (M-H)-PurineME1941791044-1.594-
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M-H)+Pyridoxal 5'-phosphateME1941801051-1.025-
PYRUVATE (CAS# 127-17-3); (M-H)-Pyruvic acidME1941811060-0.719-
RAFFINOSE (CAS# 512-69-6); (M+CL)-RaffinoseME194182439242-0.712-
RAFFINOSE (CAS# 512-69-6); (M+HCOO)-RaffinoseME194183439242-0.81-
RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)-Resorcinol monoacetateME1941845055-7.504-
RETINOATE (CAS# 302-79-4); (M-H)-Retinoic acidME194185444795-22.286-
RIBITOL (CAS# 488-81-3); (M+CL)-RibitolME19418694154-0.671-
RIBOFLAVIN (CAS# 83-88-5); (M+CL)-RiboflavinME194187493570-7.616-
RIBOFLAVIN (CAS# 83-88-5); (M-H)-RiboflavinME194189493570-7.606-
RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)-RiboflavinME194188493570-7.607-
RIBOSE (CAS# 50-69-1); (M+CL)-RiboseME1941905779-0.728-
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME193924440473-0.819-
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-...3-Methyl-2-oxovaleric acidME19392547-4.494-
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-S-AdenosylhomocysteineME194191439155-1.534-
SALICYLATE (CAS# 69-72-7); (M-H)-Salicylic acidME194192338-8.281-
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)-4,5-Dihydroorotic acidME1939261149667-0.766-
SEBACIC ACID (CAS# 111-20-6); (M-H)-Sebacic acidME1941935192-12.944-
SERINE (CAS# 56-45-1); (M-H)-SerineME194194617-0.627-
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME194195439285-0.724-
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME194196439285-0.642-
STACHYOSE (CAS# 54261-98-2); (M+CL)-StachyoseME194197439531-0.719-
STACHYOSE (CAS# 54261-98-2); (M-H)-StachyoseME194199439531-0.821-
STACHYOSE (CAS# 54261-98-2); (M+HCOO)-StachyoseME194198439531-0.839-
STEARATE (CAS# 57-11-4); (M-H)-Stearic acidME1942005281-23.187-
SUBERIC ACID (CAS# 505-48-6); (M-H)-Suberic acidME19420110457-8.249-
SUCCINATE (CAS# 110-15-6); (M-H)-Succinic acidME1942021110-1.328-
SUCROSE (CAS# 57-50-1); (M+CL)-SucroseME1942035988-0.686-
SUCROSE (CAS# 57-50-1); (M+HCOO)-SucroseME1942045988-0.777-
TAURINE (CAS# 107-35-7); (M-H)-TaurineME1942051123-0.646-
TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)-Taurolithocholic acidME194206439763-21.68-
THEOPHYLLINE (CAS# 58-55-9); (M-H)-TheophyllineME1942072153-4.366-
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-TXB2ME1942085283137-16.519-
THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O]TXB2ME1942095283137-16.88-
THYMIDINE (CAS# 50-89-5); (M+CL)-ThymidineME1942105789-2.687-
THYMIDINE (CAS# 50-89-5); (M-H)-ThymidineME1942125789-2.757-
THYMIDINE (CAS# 50-89-5); (M+HCOO)-ThymidineME1942115789-2.761-
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-trans-Aconitic acidME194213444212-1.198-
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-trans-Vaccenic acidME1942145281127-22.929-
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-1,2,3-Propanetricarboxylic acidME19421514925-1.304-
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]1,2,3-Propanetricarboxylic acidME19421614925-1.087-
TRYPTOPHAN (CAS# 73-22-3); (M-H)-TryptophanME1942176305-3.624-
TYROSINE (CAS# 60-18-4); (M-H)-TyrosineME1942186057-1.35-
UDP-GALACTOSE (CAS# 2956-16-3); (M-H)-UDP-galactoseME19421944134987-1.661-
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)-UDP-N-acetylglucosamineME194220445675-1.67-
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)-Uracil-5-carboxylic acidME1942226971263-0.875-
URACIL (CAS# 66-22-8); (M-H)-UracilME1942211174-0.891-
URATE (CAS# 69-93-2); (M-H)-Uric acidME1942231175-1.034-
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)-UMPME1942276030-0.882-
URIDINE (CAS# 58-96-8); (M+CL)-UridineME1942246029-1.367-
URIDINE (CAS# 58-96-8); (M-H)-UridineME1942266029-1.377-
URIDINE (CAS# 58-96-8); (M+HCOO)-UridineME1942256029-1.376-
UROCANATE (CAS# 104-98-3); (M-H)-Urocanic acidME194228736715-1.077-
URSODIOL (CAS# 128-13-2); (M-H)-Ursodeoxycholic acidME19423031401-21.696-
URSODIOL (CAS# 128-13-2); (M+HCOO)-Ursodeoxycholic acidME19422931401-21.596-
VALINE (CAS# 72-18-4); (M-H)-ValineME1942316287-0.99-
XANTHINE (CAS# 69-89-6); (M-H)-XanthineME1942321188-1.29-
XANTHOSINE (CAS# 146-80-5); (M-H)-XanthosineME19423364959-2.295-
XANTHURENIC ACID (CAS# 59-00-7); (M-H)-Xanthurenic acidME1942345699-4.61-
XYLOSE (CAS# 58-86-6); (M+HCOO)-XyloseME194235135191-0.783-
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-trans-ZeatinME194236449093-3.896-
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-trans-ZeatinME194237449093-3.892-


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 acidME1942486991989-13.851-
11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+11-DeoxycortisolME194249440707-15.388-
11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+11-DeoxycortisolME194250440707-15.39-
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+PC 16:0_18:0ME19425318631368-25.561-
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+PC 16:0_18:0ME19425418631368-25.537-
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+LPC 16:0ME194251460602-22.296-
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+LPC 16:0ME194252460602-22.293-
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+LPE 18:0ME1942559547068-22.669-
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+LPE 18:0ME1942569547068-22.666-
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8...1-Aminocyclopropanecarboxylic acidME1942415460234-0.954-
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+1-MethyladenosineME19424227476-3.148-
1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+1-MethyladenosineME19424327476-3.209-
1-METHYLNICOTINAMIDE (CAS# ); M+1-Methyl nicotinamideME194244457-0.66-
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+MG 18:1ME1942455283468-22.678-
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O...MG 18:1ME1942465283468-22.805-
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+MG 18:1ME1942475283468-22.703-
20:0 LYSO PC (CAS# 108341-80-6); (M+H)+LPC 20:0ME19426824779473-23.045-
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+LPC 20:0ME19426924779473-23.011-
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+SM 18:1;O2/24:0ME19427044260127-27.869-
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+SM 18:1;O2/24:0ME19427144260127-27.832-
2-AMINOBUTANOATE (CAS# 2623-91-8); (M+H)+2-Aminobutyric acidME19426121889526-0.722-
2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1)...dCMPME19425713945-1.196-
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+2-Deoxy-glucoseME194262439268-0.733-
2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+DeoxyguanosineME194258187790-1.48-
2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+DeoxyinosineME19425965058-2.09-
2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+DeoxyinosineME19426065058-2.071-
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (...2-Hydroxy-3-methylbutyric acidME194263853180-3.529-
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-...2-Hydroxy-4-(methylthio)butanoic acidME19426411427-3.188-
2-HYDROXYBUTYRATE (CAS# ); (M+NA)+2-Hydroxybutyric acidME19426511266-1.671-
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+2-Methylglutaric acidME19426612046-3.553-
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2...2-Methylpropanal oximeME1942679023-0.833-
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA...Hydroxyphenyllactic acidME1942729378-3.811-
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O]3-DehydroshikimateME194273439774-0.973-
3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+3-DehydroshikimateME194274439774-1.301-
3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+3-DehydroxycarnitineME194275725-0.695-
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)...3-Hydroxymethylglutaric acidME1942761662-1.694-
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA...3-Hydroxymethylglutaric acidME1942771662-1.558-
3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+3-Hydroxybenzyl alcoholME194278102-5.69-
3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+HydroxykynurenineME19427911811-1.283-
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+Resorcinol monoacetateME19428012122-8.772-
3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); M+[-O...Vanillylmandelic acidME194281736172-1.67-
3-METHOXYTYRAMINE (CAS# ); (M+H)+3-MethoxytyramineME1942821669-1.906-
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+Methylglutaric acidME19428312284-3.553-
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+3-Methyladipic acidME19428412292-5.701-
3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+3-MethylhistamineME19428569520-0.549-
3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+3-MethylxanthineME19428670639-2.298-
3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+Ureidopropionic acidME194287111-0.699-
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+4-Acetamidobutanoic acidME19428818189-1.872-
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+P-Aminobenzoic acidME194289978-2.848-
4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+gamma-Aminobutyric acidME194290119-0.723-
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC AC...Kynurenic acidME1942913845-4.995-
4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0...4-Hydroxy-3-methoxybenzenemethanolME19429262348-3.901-
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+cis-4-HydroxyprolineME194293440015-0.749-
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+4-Hydroxyphenylacetic acidME194294127-4.534-
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)...KetoleucineME19429570-4.566-
4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O]4-Pyridoxic acidME1942966723-2.034-
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)...LathosterolME19430865728-24.586-
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+5-Amino-levulinic acidME194300137-0.749-
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+5-Aminopentanoic acidME194301138-0.724-
5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+5'-DeoxyadenosineME194297439182-2.806-
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+5-Hydroxyindoleacetic acidME1943021826-4.276-
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+5-Hydroxyindoleacetic acidME1943031826-4.275-
5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+5-MethylcytosineME19430465040-1.005-
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+5-Methyltetrahydrofolic acidME1943059825434-3.678-
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+5'-MethylthioadenosineME194298439176-4.505-
5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+5'-MethylthioadenosineME194299439176-4.504-
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+Pyroglutamic acidME1943067405-1.191-
5-VALEROLACTONE (CAS# 542-28-9); (M+H)+5-ValerolactoneME19430710953-2.06-
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+Pimelic acidME194309385-5.701-
6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O]6-HydroxydopamineME1943104624-2.007-
ABRINE (CAS# 526-31-8); (M+H)+N(alpha)-Methyl-tryptophanME194311160511-3.569-
ACETYLCHOLINE (CAS# 51-84-3); M+AcetylcholineME194312187-3.891-
ADENINE (CAS# 73-24-5); (M+H)+AdenineME194313190-0.947-
ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ADPME1943156022-1.21-
ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+AMPME1943166083-0.976-
ADENOSINE (CAS# 58-61-7); (M+H)+AdenosineME19431460961-1.48-
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+Adipic acidME194317196-3.553-
ADP-RIBOSE (CAS# ); (M+H)+ADP-riboseME19431833576-0.641-
ADP-RIBOSE (CAS# ); (M+H)+[-H2O]ADP-riboseME19431933576-0.996-
ADP-RIBOSE (CAS# ); (M+NA)+ADP-riboseME19432033576-0.636-
AHBA (CAS# 76045-71-1); (M+H)+3-Amino-5-hydroxybenzoic acidME194321127115-1.455-
ALANINE (CAS# 56-41-7); (M+H)+AlanineME1943225950-1.333-
ALLANTOIN (CAS# 97-59-6); (M+H)+AllantoinME194323439714-0.645-
ALLANTOIN (CAS# 97-59-6); (M+NA)+AllantoinME194324439714-0.726-
ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O]AlloseME194325439507-1.552-
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O]Oxoglutaric acidME19432651-0.851-
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+alpha-Linolenic acidME1943275280934-22.84-
ANDROSTERONE (CAS# 53-41-8); (M+H)+[-H2O]AndrosteroneME1943285879-19.654-
ANDROSTERONE (CAS# 53-41-8); (M+NA)+AndrosteroneME1943295879-19.871-
ANTHRANILATE (CAS# 118-92-3); (M+H)+2-Aminobenzoic acidME194330227-5.369-
ARABINOSE (CAS# 147-81-9); (M+NA)+ArabinoseME19433166308-0.97-
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O]Vitamin CME19433254670067-1.114-
ASPARAGINE (CAS# 70-47-3); (M+H)+AsparagineME1943336267-0.671-
ASPARAGINE (CAS# 70-47-3); (M+NA)+AsparagineME1943346267-0.677-
AZELAIC ACID (CAS# 123-99-9); (M+H)+Azelaic acidME1943352266-10.729-
AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O]Azelaic acidME1943362266-10.719-
AZELAIC ACID (CAS# 123-99-9); (M+NA)+Azelaic acidME1943372266-10.718-
BETA-ALANINE (CAS# 107-95-9); (M+H)+beta-AlanineME194338239-0.681-
BETAINE (CAS# 107-43-7); (M+H)+BetaineME194341247-0.689-
BETAINE (CAS# 107-43-7); (M+NA)+BetaineME194342247-0.648-
BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+MaltoseME194339439186-0.689-
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME194340439186-0.693-
BILIVERDIN (CAS# 114-25-0); (M+H)+BiliverdinME1943435280353-18.72-
BILIVERDIN (CAS# 114-25-0); (M+NA)+BiliverdinME1943445280353-18.663-
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+bis(2-Ethylhexyl)phthalic acidME1943458343-23.115-
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)...bis(2-Ethylhexyl)phthalic acidME1943468343-23.103-
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)...Bis-gamma-glutamylcystineME19434790657696-0.956-
BOC-PRO-OH (CAS# 15761-39-4); (2M+NA)+-ME19434885083-11.297-
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 4...-ME19434946891735-22.949-
CAFFEINE (CAS# 58-08-2); (M+H)+CaffeineME1943502519-5.908-
CAFFEINE (CAS# 58-08-2); (M+NA)+CaffeineME1943512519-5.727-
CALCIDIOL (CAS# 19356-17-3); (M+H)+25-Hydroxyvitamin D3ME1943525283731-22.805-
CALCIDIOL (CAS# 19356-17-3); (M+NA)+25-Hydroxyvitamin D3ME1943535283731-22.686-
CARNOSINE (CAS# 305-84-0); (M+H)+CarnosineME194354439224-0.592-
CELLOBIOSE (CAS# 528-50-7); (M+NA)+CellobioseME194355294-0.693-
CHOLATE (CAS# 81-25-4); (2M+H)+Cholic acidME194356221493-20.336-
CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O]Cholic acidME194357221493-20.329-
CHOLATE (CAS# 81-25-4); (2M+NA)+Cholic acidME194358221493-20.331-
CHOLATE (CAS# 81-25-4); (M+NA)+Cholic acidME194359221493-20.333-
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O]CholesterolME1943605997-24.587-
CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[...Cholesterol sulfateME19436165076-23.813-
CHOLINE (CAS# 62-49-7); M+CholineME194362305-0.644-
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+Choline phosphateME1943631014-0.646-
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+Choline phosphateME1943641014-0.659-
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+cis-Vaccenic acidME1943655282761-22.927-
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+cis-ZeatinME194366688597-3.902-
CITRAMALATE (CAS# 2306-22-1); (M+H)+Citramalic acidME194367441696-1.495-
CITRATE (CAS# 77-92-9); (M+H)+[-H2O]Citric acidME194368311-1.289-
CITRATE (CAS# 77-92-9); (M+NA)+Citric acidME194369311-0.972-
CITRULLINE (CAS# 372-75-8); (M+H)+CitrullineME1943709750-0.726-
CITRULLINE (CAS# 372-75-8); (M+NA)+CitrullineME1943719750-0.718-
CORTICOSTERONE (CAS# 50-22-6); (M+H)+CorticosteroneME1943725753-15.388-
CORTICOSTERONE (CAS# 50-22-6); (M+NA)+CorticosteroneME1943735753-15.39-
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+Cortisol 21-acetateME1943745744-15.426-
CORTISONE (CAS# 53-06-5); (M+NA)+CortisoneME194375222786-13.381-
CREATINE (CAS# 57-00-1); (M+H)+CreatineME194376586-0.699-
CREATININE (CAS# 60-27-5); (M+NA)+CreatinineME194377588-0.721-
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+-ME19437871309782-0.678-
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+-ME19437971309782-0.662-
CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+CyclopentanoneME1943808452-3.281-
CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O]CystathionineME194381439258-0.663-
CYSTINE (CAS# 56-89-3); (M+H)+CystineME1943826857538-0.633-
CYSTINE (CAS# 56-89-3); (M+NA)+CystineME1943836857538-0.673-
CYTIDINE (CAS# 65-46-3); (M+H)+CytidineME1943846175-0.747-
CYTOSINE (CAS# 71-30-7); (M+H)+CytosineME194385597-0.738-
CYTOSINE (CAS# 71-30-7); (M+NA)+CytosineME194386597-0.87-
DAMP (CAS# 653-63-4); (M+H)+dAMPME19439612599-1.044-
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ArabinoseME19438766308-0.97-
DEBRISOQUIN (CAS# 581-88-4); (M+H)+DebrisoquineME1943972966-5.324-
DECANOATE (CAS# 334-48-5); (2M+NA)+Capric acidME1943982969-22.788-
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O]L-Dehydroascorbic acidME194399210328-0.848-
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+Deoxycholic acidME194400222528-21.351-
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+Deoxycholic acidME194401222528-21.695-
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+DeoxycytidineME19440213711-0.82-
DEOXYURIDINE (CAS# 951-78-0); (M+H)+DeoxyuridineME19440313712-1.474-
DEOXYURIDINE (CAS# 951-78-0); (M+NA)+DeoxyuridineME19440413712-1.678-
DEPHOSPHO-COA (CAS# 3633-59-8); (M+2H)+23'-Dephospho-CoAME194405444485-3.992-
DEPHOSPHO-COA (CAS# 3633-59-8); (M+H)+3'-Dephospho-CoAME194406444485-3.978-
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+GalactosamineME1943883034366-0.703-
D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+GalactosamineME1943893034366-0.6-
DGDP (CAS# 653-63-4); (M+H)+dGDPME194407439220-1.055-
D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+GlucosamineME194390439213-0.703-
DGMP (CAS# 902-04-5); (M+H)+dGMPME1944086994968-1.251-
D-LYXOSE (CAS# 1114-34-7); (M+NA)+LyxoseME19439165550-0.964-
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+-ME1943923034366-0.703-
D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+-ME1943933034366-0.6-
D-ORNITHINE (CAS# 348-66-3); (M+H)+D-OrnithineME1943946262-0.55-
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O]PsicoseME19439590008-0.696-
DUMP (CAS# 964-26-1); (M+K)+dUMPME19440965063-1.241-
EDTA (CAS# 60-00-4); (M+H)+Edetic acidME1944106049-0.961-
EDTA (CAS# 60-00-4); (M+NA)+Edetic acidME1944116049-0.962-
ELAIDIC ACID (CAS# 112-79-8); (M+H)+Elaidic acidME194412637517-22.927-
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+Elaidic acidME194413637517-22.756-
EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O]EpinephrineME1944145816-0.721-
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ErythritolME194415222285-0.739-
ESTRONE (CAS# 53-16-7); (M+NA)+EstroneME1944165870-16.229-
ETHYLMALONIC ACID (CAS# 601-75-2); (2M+NA)+[-H2O]Ethylmalonic acidME19441711756-2.9-
ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+Ethylmalonic acidME19441811756-2.821-
FERULATE (CAS# 1135-24-6); (M+H)+trans-Ferulic acidME194419445858-8.395-
FLUCYTOSINE (CAS# 2022-85-7); (M+H)+FlucytosineME1944203366-0.728-
FRUCTOSE (CAS# 57-48-7); (M+NA)+FructoseME1944215984-0.753-
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+[-H2...GalactitolME19442211850-0.663-
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+GalactitolME19442311850-0.653-
GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+gamma-ButyrolactoneME1944247302-2.061-
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME194425123938-0.992-
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)...gamma-GlutamylcysteineME194426123938-0.992-
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+gamma-Linolenic acidME1944275280933-22.84-
GDPGLUCOSE (CAS# ); (M+NA)+GDP-glucoseME194428644106-1.724-
GDPMANNOSE (CAS# ); (M+NA)+GDP-mannoseME19442918396-0.635-
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+-ME1944306466-8.493-
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+Glucosamine 6-phosphateME194431439217-0.719-
GLUCOSE (CAS# 50-99-7); (2M+NA)+GlucoseME1944325793-0.662-
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O]GlucoseME1944335793-0.715-
GLUCOSE (CAS# 50-99-7); (M+NA)+GlucoseME1944345793-0.728-
GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+Glucuronic acidME19443594715-0.965-
GLUTAMATE (CAS# 56-86-0); (M+H)+Glutamic acidME19443633032-0.713-
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O]Glutamic acidME19443733032-0.649-
GLUTAMINE (CAS# 56-85-9); (M+NA)+GlutamineME1944385961-0.627-
GLUTARATE (CAS# 110-94-1); (M+NA)+Glutaric acidME194439743-2.058-
GLUTATHIONE (CAS# 27025-41-8); (M+H)+GlutathioneME194440124886-1.356-
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2GlutathioneME194441124886-1.364-
GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O]GlyceraldehydeME19444279014-1.434-
GLYCINE (CAS# 56-40-6); (M+H)+GlycineME194443750-0.701-
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2...Glycochenodeoxycholic acidME1944449548796-20.515-
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+Glycochenodeoxycholic acidME1944459548796-20.28-
GLYCOCHOLATE (CAS# 475-31-0); (2M+H)+Glycocholic acidME19444610140-18.604-
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+Glycocholic acidME19444710140-18.872-
GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O]Glycocholic acidME19444810140-18.869-
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+Glycocholic acidME19444910140-18.86-
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+Glycolithocholic acidME194450115245-21.44-
GUANINE (CAS# 73-40-5); (M+H)+GuanineME194451764-0.999-
GUANINE (CAS# 73-40-5); (M+NA)+GuanineME194452764-0.934-
GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+...-ME194455451-1.256-
GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+GMPME1944566804-0.824-
GUANOSINE (CAS# 118-00-3); (M+H)+GuanosineME1944536802-1.825-
GUANOSINE (CAS# 118-00-3); (M+NA)+GuanosineME1944546802-1.85-
HISTAMINE (CAS# 51-45-6); (M+H)+HistamineME194457774-0.541-
HISTAMINE (CAS# 51-45-6); (M+NA)+HistamineME194458774-0.541-
HOMOCYSTEINE (CAS# 454-29-5); (M+H)+HomocysteineME19445991552-0.724-
HOMOGENTISATE (CAS# 451-13-8); (M+H)+Homogentisic acidME194460780-1.967-
HOMOSERINE (CAS# 672-15-1); (M+H)+HomoserineME19446112647-0.656-
HOMOVANILLATE (CAS# 306-08-1); (M+H)+Homovanillic acidME1944621738-5.703-
HYPOTAURINE (CAS# 300-84-5); (M+H)+HypotaurineME194463107812-0.64-
HYPOXANTHINE (CAS# 68-94-0); (M+H)+HypoxanthineME194464790-1.061-
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+HypoxanthineME194465790-1.114-
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+IndoleacetaldehydeME194467800-1.808-
INDOLE (CAS# 120-72-9); (2M+NA)+IndoleME194466798-6.499-
INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+NA)+IMPME1944708582-1.025-
INOSINE (CAS# 58-63-9); (M+H)+InosineME1944686021-1.82-
INOSINE (CAS# 58-63-9); (M+NA)+InosineME1944696021-1.786-
ISOLEUCINE (CAS# 73-32-5); (M+H)+IsoleucineME1944716306-1.602-
ISOLEUCINE (CAS# 73-32-5); (M+NA)+IsoleucineME1944726306-1.516-
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+-ME1944735281166-13.138-
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+-ME1944745281166-13.136-
KYNURENINE (CAS# 343-65-7); (M+H)+KynurenineME194475161166-2.21-
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+2-Aminobenzoic acidME194484227-5.367-
LACTOSE (CAS# 63-42-3); (M+K)+LactoseME194485440995-0.687-
LACTOSE (CAS# 63-42-3); (M+NA)+LactoseME194486440995-0.693-
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+AllothreonineME19447699289-0.656-
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O]AllothreonineME19447799289-0.633-
LANOSTEROL (CAS# 79-63-0); (M+NA)+LanosterolME194487246983-23.466-
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+CAR 12:0ME194488168381-17.904-
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+CAR 12:0ME194489168381-17.9-
L-CARNITINE (CAS# 541-15-1); (M+H)+CarnitineME19447810917-0.667-
LEUCINE (CAS# 328-39-2); (M+H)+LeucineME1944906106-1.634-
LEUCINE (CAS# 328-39-2); (M+NA)+LeucineME1944916106-1.544-
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+LTB4ME1944925280492-20.875-
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O]LTB4ME1944935280492-20.801-
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+LTB4ME1944945280492-20.733-
L-HISTIDINE (CAS# 71-00-1); (M+H)+HistidineME1944796274-0.616-
L-HISTIDINE (CAS# 71-00-1); (M+NA)+HistidineME1944806274-0.617-
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+Lithocholic acidME1944959903-22.366-
L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+H)+Methionine sulfoximineME19448189034-0.841-
LOPERAMIDE (CAS# 34552-83-5); (M+H)+LoperamideME1944963955-15.249-
L-ORNITHINE (CAS# 70-26-8); (M+H)+OrnithineME1944826262-0.55-
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+-ME19448316217285-3.616-
LUMICHROME (CAS# 1086-80-2); (M+H)+LumichromeME1944975326566-10.898-
LUMICHROME (CAS# 1086-80-2); (M+NA)+LumichromeME1944985326566-10.899-
LYSINE (CAS# 56-87-1); (M+H)+LysineME1944995962-0.555-
LYSINE (CAS# 56-87-1); (M+NA)+LysineME1945005962-0.565-
MALEIMIDE (CAS# 541-59-3); (M+H)+MaleimideME19450110935-1.672-
MALTOSE (CAS# 69-79-4); (M+NA)+MaltoseME194502439186-0.693-
MANNITOL (CAS# 69-65-8); (M+NA)+MannitolME1945036251-0.653-
MELIBIOSE (CAS# 585-99-9); (M+K)+MelibioseME194504440658-0.687-
MELIBIOSE (CAS# 585-99-9); (M+NA)+MelibioseME194505440658-0.693-
METHIONINE (CAS# 63-68-3); (M+H)+MethionineME1945066137-0.999-
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)...Methyl beta-D-galactosideME19450794214-0.783-
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+Methyl jasmonateME1945085281929-16.036-
METHYLMALONATE (CAS# 516-05-2); (M+NA)+Methylmalonic acidME194509487-1.314-
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+Monomethyl glutaric acidME19451073917-3.553-
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+Myo-inositolME194511892-0.627-
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+N-Acetyl-D-glucosamineME194513446101-0.739-
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H...N-Acetyl-D-glucosamineME194514446101-0.698-
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+N-Acetyl-D-glucosamineME194515446101-0.714-
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+N-Acetylglutamic acidME194520185-1.31-
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+...N-Acetylglutamic acidME194521185-1.313-
N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)...N-Acetylglutamic acidME194522185-1.314-
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+N-AcetylmethionineME194523448580-4.081-
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H...N-AcetylmethionineME194524448580-4.083-
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+N-AcetylmethionineME194525448580-4.08-
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+N-AcetylserineME19452665249-0.748-
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O]N-AcetylserineME19452765249-0.759-
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+N-AcetylserineME19452865249-0.783-
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+N-Acetyl-mannosamineME19451653477792-0.739-
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+N-Acetyl-mannosamineME19451753477792-0.714-
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+N-Acetyl-D-tryptophanME194518439917-7.925-
N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+N-Acetyl-D-tryptophanME194519439917-7.938-
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+N-Acetyl-D-galactosamineME19453635717-0.741-
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2...N-Acetyl-D-galactosamineME19453735717-0.698-
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+N-Acetyl-D-galactosamineME19453835717-0.714-
N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+N-AcetylglycineME1945391097-0.949-
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+N-AcetylalanineME19452988064-1.451-
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-...N-Acetylaspartic acidME19453065065-0.832-
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+N-Acetylaspartic acidME19453165065-0.992-
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+N-AcetylleucineME19453275619-7.172-
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+N-AcetylleucineME19453375619-7.171-
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+N-AcetylphenylalanineME19453474839-7.718-
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+N-AcetylphenylalanineME19453574839-7.72-
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+N-Acetylneuraminic acidME194540439197-0.698-
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+N-Acetylneuraminic acidME194541439197-0.745-
NAD (CAS# 53-84-9); (M+2H)+2NAD+ME1945545893-1.026-
NAD (CAS# 53-84-9); (M+H)+NAD+ME1945555893-1.025-
NAD (CAS# 53-84-9); (M+NA)+NAD+ME1945565893-1.02-
N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+N...N-AcetylasparagineME19454299715-0.82-
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+N(2)-AcetyllysineME19454392907-0.927-
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+N-CyclohexylformamideME19454413017-7.936-
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+N-CyclohexylformamideME19454513017-7.935-
NICOTINAMIDE (CAS# 98-92-0); (M+H)+NiacinamideME194557936-1.125-
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H...Nicotinamide ribotideME19455814180-0.724-
NICOTINATE (CAS# 59-67-6); (M+H)+Nicotinic acidME194559938-1.026-
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+N-Methyl-D-aspartic acidME1945464376-0.724-
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+N-Methyl-D-aspartic acidME1945474376-0.725-
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O...N-Methyl-glutamic acidME194548439377-2.007-
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2...N-Methyl-glutamic acidME194549439377-1.948-
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+TrigonellineME1945505570-0.704-
N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+N-NitrosodiethanolamineME19455114223-0.761-
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+N-Oleoyl glycineME1945526436908-22.646-
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+N-Oleoyl glycineME1945536436908-22.561-
NONANOATE (CAS# 112-05-0); (M+NA)+Pelargonic acidME1945608158-13.183-
NORLEUCINE (CAS# 327-57-1); (M+H)+NorleucineME19456121236-1.713-
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O]NormetanephrineME194562688100-2.52-
NORVALINE (CAS# 6600-40-4); M+[-CO2H]NorvalineME19456465098-0.872-
NORVALINE (CAS# 6600-40-4); (M+H)+NorvalineME19456365098-0.795-
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+3-MethylhistidineME19451264969-0.624-
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+CAR 2:0ME19456518230-0.962-
OCTACOSANOIC ACID (CAS# 506-48-9); (M+H)+Montanic acidME19456810470-23.483-
OLEAMIDE (CAS# 301-02-0); (M+H)+OleamideME1945695283387-22.69-
OLEIC ACID (CAS# 112-80-1); (M+H)+Oleic acidME194570445639-22.525-
OLEIC ACID (CAS# 112-80-1); (M+NA)+Oleic acidME194571445639-22.552-
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H...12-Hydroxy lauric acidME19457279034-17.014-
OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+N...12-Hydroxy lauric acidME19457379034-17.256-
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+DL-O-PhosphoserineME194566106-0.919-
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+Ophthalmic acidME1945747018721-1.228-
OROTATE (CAS# 65-86-1); (M+H)+Orotic acidME194575967-0.972-
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+o-SuccinylhomoserineME194567439406-0.666-
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2Oxidized glutathioneME19457665359-1.364-
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+Oxidized glutathioneME19457765359-1.356-
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-...p-AcetamidophenylglucuronideME19457883944-1.967-
PALATINOSE (CAS# 343336-76-5); (M+NA)+PalatinoseME194579439559-0.693-
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+CAR 16:0ME19458011953816-21.265-
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+CAR 16:0ME19458111953816-21.268-
PANTOTHENATE (CAS# 79-83-4); (M+H)+Pantothenic acidME1945826613-3.278-
PANTOTHENATE (CAS# 79-83-4); (M+NA)+Pantothenic acidME1945836613-3.278-
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ParaxanthineME1945844687-4.398-
PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2]PenicillamineME1945855852-1.007-
PHENYL ACETATE (CAS# 122-79-2); (M+H)+Phenylacetic acidME194586999-3.903-
PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+Phenylacetic acidME194587999-3.901-
PHENYLALANINE (CAS# 63-91-2); (M+H)+PhenylalanineME1945886140-2.52-
PHENYLALANINE (CAS# 63-91-2); (M+NA)+PhenylalanineME1945896140-2.519-
PHENYLEPHRINE (CAS# 59-42-7); (M+H)+[-H2O]PhenylephrineME1945906041-1.514-
PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+2-HydroxyphenethylamineME1945911000-1.53-
PHENYLPYRUVATE (CAS# 156-06-9); (M+NA)+Phenylpyruvic acidME194592997-5.152-
PHTHALATE (CAS# 88-99-3); (M+NA)+Phthalic acidME1945931017-4.868-
PICOLINIC ACID (CAS# 98-98-6); (M+H)+Picolinic acidME1945941018-1.026-
PINITOL (CAS# 10284-63-6); (M+NA)+PinitolME194595164619-0.675-
PIPECOLATE (CAS# 535-75-1); (M+H)+Pipecolic acidME194596849-0.675-
PIPECOLATE (CAS# 535-75-1); (M+NA)+Pipecolic acidME194597849-0.841-
PORPHOBILINOGEN (CAS# 487-90-1); (M+H)+PorphobilinogenME1945981021-2.146-
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+PorphobilinogenME1945991021-2.088-
PREGNENOLONE (CAS# 145-13-1); (M+NA)+PregnenoloneME1946008955-20.062-
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME19460183228-0.726-
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (...-ME19460283228-0.725-
PROGESTERONE (CAS# 57-83-0); (M+H)+ProgesteroneME1946035994-19.815-
PROGESTERONE (CAS# 57-83-0); (M+NA)+ProgesteroneME1946045994-19.535-
PROLINE (CAS# 147-85-3); (M+H)+ProlineME194605145742-0.695-
PROLINE (CAS# 147-85-3); (M+NA)+ProlineME194606145742-0.704-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+PGE2ME1946075280360-16.757-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O]PGE2ME1946085280360-16.915-
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+PGE2ME1946095280360-16.856-
PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ProtoporphyrinME1946104971-22.927-
PTERIN (CAS# 2236-60-4); (M+H)+PterinME19461173000-1.716-
PURINE (CAS# 120-73-0); (M+NA)+PurineME1946121044-1.472-
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O]PyridoxalME1946131050-2.062-
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M+H)+Pyridoxal 5'-phosphateME1946141051-1.06-
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+Pyridoxal 5'-phosphateME1946151051-1.27-
QUINATE (CAS# 77-95-2); (M+H)+Quinic acidME1946166508-1.01-
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+2-HydroxyquinolineME1946176038-7.675-
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+...MG 14:0ME19461879050-22.166-
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)...MG 14:0ME19461979050-22.092-
RAFFINOSE (CAS# 512-69-6); (M+K)+RaffinoseME194620439242-0.721-
RAFFINOSE (CAS# 512-69-6); (M+NA)+RaffinoseME194621439242-0.736-
RIBITOL (CAS# 488-81-3); (M+H)+RibitolME19462294154-0.685-
RIBITOL (CAS# 488-81-3); (M+NA)+RibitolME19462394154-0.876-
RIBOFLAVIN (CAS# 83-88-5); (M+H)+RiboflavinME194624493570-7.602-
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+RiboflavinME194625493570-7.602-
RIBOSE (CAS# 50-69-1); (M+K)+RiboseME1946265779-0.724-
RIBOSE (CAS# 50-69-1); (M+NA)+RiboseME1946275779-0.97-
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROP...MimosineME194239440473-0.858-
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+S-AdenosylhomocysteineME194628439155-1.376-
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+S-AdenosylmethionineME19462934755-0.634-
(-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+SalsolinolME1942387157331-1.289-
SARCOSINE (CAS# 107-97-1); (M+H)+SarcosineME1946311088-0.681-
(S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+4,5-Dihydroorotic acidME1942401149667-0.707-
SEBACIC ACID (CAS# 111-20-6); (M+NA)+Sebacic acidME1946325192-12.862-
SERINE (CAS# 56-45-1); (M+H)+SerineME194633617-0.995-
S-HEXYL-GLUTATHIONE (CAS# 24425-56-7); (M+H)+S-Hexyl-glutathioneME19463097536-11.646-
SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O]Shikimic acidME1946348742-0.833-
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+...sn-Glycero-3-phosphocholineME194635439285-0.651-
SPERMIDINE (CAS# 124-20-9); (M+H)+SpermidineME1946361102-0.554-
SPHINGANINE (CAS# 764-22-7); (M+H)+SphinganineME194637644260-20.809-
SPHINGANINE (CAS# 764-22-7); (M+NA)+SphinganineME194638644260-20.879-
SPHINGOSINE (CAS# 123-78-4); (M+H)+SphingosineME1946395280335-20.457-
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O]SphingosineME1946405280335-20.452-
SPHINGOSINE (CAS# 123-78-4); (M+NA)+SphingosineME1946415280335-20.458-
STACHYOSE (CAS# 54261-98-2); (M+K)+StachyoseME194642439531-0.73-
STACHYOSE (CAS# 54261-98-2); (M+NA)+StachyoseME194643439531-0.741-
SUBERIC ACID (CAS# 505-48-6); (M+NA)+Suberic acidME19464410457-8.24-
SUCROSE (CAS# 57-50-1); (M+NA)+SucroseME1946455988-0.7-
TAURINE (CAS# 107-35-7); (M+K)+TaurineME1946461123-0.625-
TAURINE (CAS# 107-35-7); (M+NA)+TaurineME1946471123-0.625-
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+Taurochenodeoxycholic acidME194648387316-20.298-
TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+Taurochenodeoxycholic acidME194649387316-20.304-
TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O]Taurocholic acidME1946506675-18.419-
TAUROCHOLATE (CAS# 81-24-3); (M+NA)+Taurocholic acidME1946516675-18.378-
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+Taurolithocholic acidME194652439763-21.994-
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+Taurolithocholic acidME194653439763-21.67-
THEOBROMINE (CAS# 83-67-0); (M+NA)+TheobromineME1946545429-3.406-
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+TheophyllineME1946552153-4.299-
THIAMIN (CAS# 59-43-8); M+ThiamineME1946561130-0.678-
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS]ThiamineME1946571130-0.657-
THIAMIN MONOPHOSPHATE (CAS# 532-40-1); (M+H)+Thiamine monophosphateME1946583382778-0.657-
THREONINE (CAS# 72-19-5); (M+H)+[-H2O]ThreonineME1946596288-0.905-
THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O]TXB2ME1946605283137-16.757-
THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+TXB2ME1946615283137-16.556-
THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+H)...TMPME19466312803287-1.345-
THYMIDINE (CAS# 50-89-5); (M+NA)+ThymidineME1946625789-2.755-
THYMINE (CAS# 65-71-4); (M+H)+ThymineME1946641135-1.531-
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (...Thyrotropin releasing hormoneME194665638678-1.531-
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+trans-4-HydroxyprolineME1946665810-0.749-
TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+trans-Aconitic acidME194667444212-1.263-
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O]1,2,3-Propanetricarboxylic acidME19466814925-1.114-
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+1,2,3-Propanetricarboxylic acidME19466914925-1.02-
TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+TrimethylamineME1946701146-0.781-
TRYPTOPHAN (CAS# 73-22-3); (M+H)+TryptophanME1946716305-3.617-
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+TryptophanME1946726305-3.616-
TYRAMINE (CAS# 51-67-2); (M+H)+TyramineME1946735610-1.482-
TYROSINE (CAS# 60-18-4); (M+H)+TyrosineME1946746057-1.329-
TYROSINE (CAS# 60-18-4); (M+NA)+TyrosineME1946756057-1.328-
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+UDP-N-acetylglucosamineME194676445675-1.473-
UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)...UDP-N-acetylglucosamineME194677445675-1.567-
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+Uracil-5-carboxylic acidME1946796971263-0.972-
URACIL (CAS# 66-22-8); (M+H)+UracilME1946781174-0.961-
URATE (CAS# 69-93-2); (M+H)+Uric acidME1946801175-1.015-
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+H)+UMPME1946836030-1.008-
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+NA)+UMPME1946846030-0.724-
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+UMPME1946856030-0.87-
URIDINE (CAS# 58-96-8); (M+H)+UridineME1946816029-1.364-
URIDINE (CAS# 58-96-8); (M+NA)+UridineME1946826029-1.353-
UROCANATE (CAS# 104-98-3); (M+NA)+Urocanic acidME194686736715-1.142-
URSODIOL (CAS# 128-13-2); (M+NA)+Ursodeoxycholic acidME19468731401-21.654-
VALINE (CAS# 72-18-4); (M+H)+ValineME1946886287-0.795-
VALINE (CAS# 72-18-4); (M+NA)+ValineME1946896287-0.85-
XANTHINE (CAS# 69-89-6); (M+H)+XanthineME1946901188-1.283-
XANTHOSINE (CAS# 146-80-5); (M+H)+XanthosineME19469164959-2.287-
XANTHOSINE (CAS# 146-80-5); (M+NA)+XanthosineME19469264959-2.291-
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+Xanthurenic acidME1946935699-4.632-
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+trans-ZeatinME194694449093-3.902-


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