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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 LYSO PC (M+CL)-LPC 16:0ME207088460602-22.36495.3308
18:0 LYSO-PE (M-H)-LPE 18:0ME2070899547068-22.64481.3166
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-2-Hydroxy-3-methylbutyric acidME207090853180-3.44118.0625
2-HYDROXYBUTYRIC ACID (M-H)-2-Hydroxybutyric acidME20709111266-1.7104.0469
2-METHYLMALEIC ACID (M-H)-Citraconic acidME207092643798-1.81130.0265
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-Hydroxyphenyllactic acidME207093440177-3.76182.0579
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-3-Hydroxymethylglutaric acidME2070941662-1.64162.0523
3-HYDROXYBENZOIC ACID (M-H)-3-Hydroxybenzoic acidME2070957420-5.06138.0316
4-HYDROXYBENZOIC ACID (M-H)-4-Hydroxybenzoic acidME207096135-4.12138.0316
4-NITROPHENOL (M-H)-4-NitrophenolME207097980-7.03139.0269
4-PYRIDOXIC ACID (M-H)-4-Pyridoxic acidME2070986723-1.93183.0528
5'-METHYLTHIOADENOSINE (M+CL)-5'-MethylthioadenosineME207099439176-4.52297.0895
5-HYDROXYINDOLEACETIC ACID (M-H)-5-Hydroxyindoleacetic acidME2071001826-4.3191.0574
5-OXOPROLINE (M-H)-Pyroglutamic acidME2071017405-1.21129.0426
ACETOACETIC ACID (M-H)-Acetoacetic acidME20710296-2.83102.0314
ADIPIC ACID (M-H)-Adipic acidME207103196-3.55146.0581
ALLANTOIN (M-H)-AllantoinME207104439714-0.72158.0428
ARACHIDONIC ACID (M-H)-Arachidonic acidME207105444899-22.76304.2406
AZELAIC ACID (M-H)-Azelaic acidME2071062266-10.67188.1048
BEHENIC ACID (M-H)-Behenic acidME2071078215-24.11340.3336
BENZOIC ACID #2 (M-H)-Benzoic acidME207108243-8.24122.0366
BENZOIC ACID (M-H)-Benzoic acidME207109243-4.97122.0365
BILIVERDIN (M-H)-BiliverdinME2071105280353-18.61582.2494
BIOTIN (M-H)-BiotinME20711111966127-6.24244.0881
CITRAMALIC ACID (M-H)-Citramalic acidME207112441696-1.44148.0373
DEOXYURIDINE (M+CL)-DeoxyuridineME20711313712-1.61228.0751
DOCOSAHEXAENOIC ACID (M-H)-Docosahexaenoic acidME207114445580-22.74328.2411
EPIBRASSINOLIDE [ISTD] (M+CL)-24-epi-BrassinolideME207115115196-19.8480.3446
ERUCIC ACID (M-H)-cis-Erucic acidME2071165281116-23.7338.3185
ETHYLMALONIC ACID (M-H)-Ethylmalonic acidME20711711756-2.76132.0423
FOLIC ACID (M-H)-Folic acidME2071186037-5.85441.1396
FUMARIC ACID (M-H)-Fumaric acidME207119444972-1.3116.0108
GDPMANNOSE (M-H)-GDP-mannoseME20712018396-0.83605.0791
GLUCOSE (M+CL)-GlucoseME2071215793-0.69180.0665
GLUTAMINE (M-H)-GlutamineME2071225961-0.68146.0694
GLUTARIC ACID (M-H)-Glutaric acidME207123743-2.06132.042
GLUTATHIONE (OXIDIZED) (M-H)-GlutathioneME20712465359-1.38612.1524
GLYCOCHOLIC ACID (M-H)-Glycocholic acidME20712510140-18.83465.3086
GLYCOLITHOCHOLIC ACID (M-H)-Glycolithocholic acidME207126115245-21.59433.3201
HEPTADECANOIC ACID (M-H)-Margaric acidME20712710465-23.06270.2557
HEXACOSANOIC ACID (M-H)-Cerotic acidME20712810469-25.6396.3955
HIPPURIC ACID (M-H)-Hippuric acidME207129464-4.75179.0584
HOMOVANILLIC ACID (2M-H)-Homovanillic acidME2071301738-5.68182.0586
HYODEOXYCHOLIC ACID (M-H)-Hyodeoxycholic acidME2071315283820-22.84392.2957
KYNURENIC ACID (M-H)-Kynurenic acidME2071323845-4.94189.0422
L-ARGININE (M-H)-ArginineME2071336322-0.68174.1113
L-HISTIDINE (M-H)-HistidineME2071346274-0.67155.0691
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-TryptophanME20713516217285-3.63206.0842
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-2-Aminobenzoic acidME207136227-5.33138.0446
LAURIC ACID (M-H)-Lauric acidME2071373893-21.79200.1773
LIGNOCERIC ACID (M-H)-Lignoceric acidME20713811197-24.74368.365
LINOLEIC ACID (M-H)-Linoleic acidME2071395280450-22.77280.2403
LUMICHROME (M-H)-LumichromeME2071405326566-10.94242.0813
LYSINE (M-H)-LysineME2071415962-0.64146.1049
MALEIC ACID (M-H)-Maleic acidME207142444266-0.99116.0112
MALIC ACID (M-H)-Malic acidME207143222656-0.88134.0216
MANDELIC ACID (M-H)-Mandelic acidME20714411914-5.56152.0469
MANNITOL (M-H)-MannitolME2071456251-0.71182.0782
METHIONINE (M-H)-MethionineME2071466137-1.01149.0498
MYRISTIC ACID (M-H)-Myristic acidME20714711005-22.5228.2088
N-ACETYL-ASPARTIC ACID (M-H)-N-Acetylaspartic acidME20714865065-1.04175.0478
N-ACETYL-D-GLUCOSAMINE (M+CL)-N-AcetylglucosamineME207149446101-0.74221.0902
N-ACETYL-D-TRYPTOPHAN (M-H)-N-Acetyl-D-tryptophanME207150439917-7.92246.1004
N-ACETYL-DL-METHIONINE (M-H)-N-AcetylmethionineME207151448580-4.01191.0607
N-ACETYL-L-LEUCINE (M-H)-N-AcetylleucineME20715275619-7.06173.1047
NAD (M-H)-NADME2071535893-1.08663.1092
OLEIC ACID (M-H)-Oleic acidME207154445639-22.98282.2564
OPHTHALMIC ACID (M-H)-Ophthalmic acidME2071557018721-1.23289.1241
PALMITIC ACID (M-H)-Palmitic acidME207156985-22.9256.2404
PALMITOLEIC ACID (M-H)-Palmitoleic acidME207157445638-22.63254.2246
PANTOTHENIC ACID (M+CL)-Pantothenic acidME2071586613-3.23219.1102
PANTOTHENIC ACID (M-H)-Pantothenic acidME2071596613-3.23219.111
PHENYLALANINE (M-H)-PhenylalanineME2071606140-2.5165.0793
PHOSPHOCREATINE (M-H)-PhosphocreatineME2071619548602-0.84211.0357
PHTHALIC ACID (M-H)-Phthalic acidME2071621017-4.75166.0274
PHYTANIC ACID (M-H)-Phytanic acidME20716310380830-23.31312.3014
PIMELIC ACID (M-H)-Pimelic acidME207164385-5.62160.0732
PYRIDOXINE (M-H)-PyridoxineME2071651054-1.15169.0717
RIBOFLAVIN (M+CL)-RiboflavinME207166493570-7.65376.1381
RIBOFLAVIN (M-H)-RiboflavinME207167493570-7.65376.1381
SALICYLATE #2 (M-H)-Salicylic acidME207168338-8.1138.032
SALICYLURIC ACID (M-H)-Salicyluric acidME20716910253-6.18195.0537
SEBACIC ACID (M-H)-Sebacic acidME2071705192-12.91202.1206
STACHYOSE (M-H)-StachyoseME207171439531-0.7666.2112
STEARIC ACID (M-H)-Stearic acidME2071725281-23.22284.2719
SUBERIC ACID (M-H)-Suberic acidME20717310457-8.17174.0888
TAURINE (M-H)-TaurineME2071741123-0.66125.0146
THYMIDINE (M+CL)-ThymidineME2071755789-2.74242.0904
THYMIDINE (M-H)-ThymidineME2071765789-2.73242.0898
THYROXINE (M-H)-ThyroxineME2071775819-16.27776.6896
TRICARBALLYLIC ACID (M-H)-1,2,3-Propanetricarboxylic acidME20717814925-1.36176.0343
TRYPTOPHAN (M-H)-TryptophanME2071796305-3.63204.0877
TYROSINE (M-H)-TyrosineME2071806057-1.38181.0735
UDP-N-ACETYL-D-GALACTOSAMINE (M-H)-UDP-N-acetylgalactosamineME20718123724461-0.93607.0821
XANTHINE (M-H)-XanthineME2071821188-1.32152.0331
ZEATIN [ISTD] (M+CL)-trans-ZeatinME207183449093-3.95219.1118
ZEATIN [ISTD] (M-H)-trans-ZeatinME207184449093-3.95219.1119


Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-METHYLXANTHINE (M+H)+1-MethylxanthineME20718580220-2.45166.0478
16:0 LYSO PC (M+H)+LPC 16:0ME207186460602-22.32495.3337
16:0 LYSO PC (M+NA)+LPC 16:0ME207187460602-22.32495.3396
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]25-HydroxycholesterolME20718865094-22.85402.3524
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]3-HydroxybenzaldehydeME207189101-4.68122.037
3-METHYLXANTHINE (M+H)+3-MethylxanthineME20719070639-2.45166.0521
4-ACETAMIDOBUTANOIC ACID (M+NA)+4-Acetamidobutanoic acidME20719118189-1.76145.0739
4-HYDROXY-L-PROLINE (M+H)+cis-4-HydroxyprolineME207192440015-0.63131.0583
5'-METHYLTHIOADENOSINE (M+H)+5'-MethylthioadenosineME207193439176-4.46297.0907
5'-METHYLTHIOADENOSINE (M+NA)+5'-MethylthioadenosineME207194439176-4.43297.0906
5-AMINOPENTANOIC ACID (M+H)+5-Aminopentanoic acidME207195138-0.78117.0781
5-HYDROXYINDOLEACETIC ACID (M+H)+5-Hydroxyindoleacetic acidME2071961826-4.21191.0547
5-HYDROXYINDOLEACETIC ACID (M+NA)+5-Hydroxyindoleacetic acidME2071971826-4.14191.0597
5-OXOPROLINE (M+H)+Pyroglutamic acidME2071987405-1.18129.0412
ACETYLCARNITINE (M+H)+CAR 2:0ME20719918230-0.99203.1158
ADENOSINE (M+H)+AdenosineME20720060961-1.79267.0985
ADENOSINE 5'-MONOPHOSPHATE (M+H)+AMPME2072016083-0.98347.0626
ALLANTOIN (M+NA)+AllantoinME207202439714-0.72158.0435
ALPHA-LINOLENIC ACID (M+NA)+alpha-Linolenic acidME2072035280934-22.86278.2229
ASPARTIC ACID (M+NA)+Aspartic acidME2072045960-0.65133.0377
AZELAIC ACID (M+H)+Azelaic acidME2072052266-10.58188.1038
AZELAIC ACID (M+H)+[-H2O]Azelaic acidME2072062266-10.58188.1041
AZELAIC ACID (M+NA)+Azelaic acidME2072072266-10.58188.1061
BILIVERDIN (M+H)+BiliverdinME2072085280353-18.53582.2482
BIOTIN (M+H)+BiotinME20720911966127-6.16244.0898
BIOTIN (M+NA)+BiotinME20721011966127-6.16244.0916
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+bis(2-Ethylhexyl)phthalic acidME2072118343-23.11390.2777
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+bis(2-Ethylhexyl)phthalic acidME2072128343-23.11390.2778
BUTYRYLCARNITINE (*) (M+H)+CAR 4:0ME207213213144-2.91231.1471
CADAVERINE (M+H)+CadaverineME207214273-0.57102.116
CHOLESTEROL (M+H)+[-H2O]CholesterolME2072155997-24.55386.3547
CHOLINE M+CholineME207216305-0.71104.1064
CHOLINE PHOSPHATE (M+NA)+Choline phosphateME2072171014-0.69183.066
CITRIC ACID (M+NA)+Citric acidME207218311-1.05192.0275
CREATINE (M+H)+CreatineME207219586-0.66131.0701
CREATININE (M+H)+CreatinineME207220588-0.72113.0572
CREATININE (M+NA)+CreatinineME207221588-0.71113.057
CYTIDINE (2M+H)+CytidineME2072226175-0.91243.0842
D-GALACTOSAMINE (M+H)+[-H2O]GalactosamineME2072233034366-0.58179.0788
D-GLUCOSAMINE (M+H)+GlucosamineME207224439213-0.7179.0797
DETHIOBIOTIN (M+NA)+DethiobiotinME207225445027-8.34214.136
ERYTHRITOL (M+NA)+ErythritolME207226222285-0.71122.0597
ETHANOLAMINE (M+NA)+EthanolamineME207227700-0.861.0535
FOLIC ACID (M+H)+Folic acidME2072286037-5.79441.1469
FOLIC ACID (M+NA)+Folic acidME2072296037-5.85441.1465
GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O]gamma-GlutamylcysteineME207230123938-1.02250.0598
GAMMA-LINOLENIC ACID (M+NA)+gamma-Linolenic acidME2072315280933-22.86278.2229
GLUCOSE (2M+NA)+GlucoseME2072325793-0.69180.0622
GLUCOSE (M+NA)+GlucoseME2072335793-0.7180.0617
GLUTAMINE (M+NA)+GlutamineME2072345961-0.68146.0681
GLUTARYLCARNITINE (*) (M+H)+CAR DC5:0ME20723553481622-1.82275.1374
GLUTATHIONE OXIDIZED (M+H)+GlutathioneME20723665359-1.34612.1521
GLUTATHIONE OXIDIZED (M+H2)+2GlutathioneME20723765359-1.33612.1532
GLYCEROL MYRISTATE (M+H)+[-H2O]MG 14:0ME20723879050-22.15302.2461
GLYCEROL MYRISTATE (M+NA)+MG 14:0ME20723979050-22.15302.2466
GLYCOCHENODEOXYCHOLIC ACID (M+H)+Glycochenodeoxycholic acidME2072409548796-20.54449.3141
GLYCOCHENODEOXYCHOLIC ACID (M+NA)+Glycochenodeoxycholic acidME2072419548796-20.5449.3087
GLYCOCHOLIC ACID (M+H)+Glycocholic acidME20724210140-18.75465.3092
GLYCOCHOLIC ACID (M+H)+[-H2O]Glycocholic acidME20724310140-18.76465.3124
GLYCOLITHOCHOLIC ACID (M+H)+[-H2O]Glycolithocholic acidME207244115245-21.53433.3202
GLYCOLITHOCHOLIC ACID (M+NA)+Glycolithocholic acidME207245115245-21.53433.3226
HEXANOYLCARNITINE (*) M+CAR 6:0ME2072463246939-7.03260.1862
HIPPURIC ACID (M+H)+Hippuric acidME207247464-4.68179.0587
HIPPURIC ACID (M+NA)+Hippuric acidME207248464-4.68179.0588
HOMOSERINE (M+NA)+HomoserineME20724912647-0.69119.057
HYPOXANTHINE (M+H)+HypoxanthineME207250790-1.14136.0372
HYPOXANTHINE (M+NA)+HypoxanthineME207251790-1.13136.0366
INDOLE-3-ACETALDEHYDE (M+H)+IndoleacetaldehydeME207252800-1.84159.0683
INDOLE-3-ACETIC ACID (M+NA)+Indoleacetic acidME207253802-8.26175.0638
ISO-BUTYRYLCARNITINE (*) (M+H)+CAR 3:0;2MeME207254168379-2.85231.1476
ISOLEUCINE (M+H)+IsoleucineME2072556306-1.49131.0939
ISOLEUCINE (M+NA)+IsoleucineME2072566306-1.5131.0942
ISOVALERYLCARNITINE (*) (M+H)+CAR 4:0;3MeME207257169235-4.55245.1633
KYNURENIC ACID (M+H)+Kynurenic acidME2072583845-4.87189.0433
KYNURENINE (M+H)+KynurenineME207259161166-2.19208.0837
L-ARGININE (M+H)+ArginineME2072606322-0.67174.1099
L-ARGININE (M+NA)+ArginineME2072616322-0.66174.111
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+TryptophanME20726216217285-3.57206.0845
LUMICHROME (M+H)+LumichromeME2072635326566-10.85242.081
LUMICHROME (M+NA)+LumichromeME2072645326566-10.84242.0817
LYSINE (M+H)+LysineME2072655962-0.58146.1054
LYSINE (M+NA)+LysineME2072665962-0.6146.1048
MANNITOL (M+NA)+MannitolME2072676251-0.72182.0761
METHIONINE (M+H)+MethionineME2072686137-1.02149.0494
METHYL BETA-D-GALACTOSIDE (M+NA)+Methyl beta-D-galactosideME20726994214-0.77194.0765
N-ACETYL-ASPARTIC ACID (M+H)+N-Acetylaspartic acidME20727065065-1.01175.0477
N-ACETYL-ASPARTIC ACID (M+NA)+N-Acetylaspartic acidME20727165065-1.01175.0478
N-ACETYL-D-TRYPTOPHAN (M+H)+N-Acetyl-D-tryptophanME207272439917-7.83246.1005
N-ACETYL-D-TRYPTOPHAN (M+NA)+N-Acetyl-D-tryptophanME207273439917-7.83246.1016
N-ACETYL-DL-METHIONINE (M+NA)+N-AcetylmethionineME207274448580-4.06191.0598
N-ACETYL-DL-SERINE (M+H)+[-H2O]N-AcetylserineME20727565249-0.86147.0529
N-ACETYL-L-PHENYLALANINE (M+H)+N-AcetylphenylalanineME20727674839-7.53207.0899
N-ACETYL-L-PHENYLALANINE (M+NA)+N-AcetylphenylalanineME20727774839-7.53207.0903
N-ACETYLNEURAMINIC ACID (M+H)+N-Acetylneuraminic acidME207278444885-0.73309.1044
N-ACETYLNEURAMINIC ACID (M+NA)+N-Acetylneuraminic acidME207279444885-0.71309.1059
N-CYCLOHEXYLFORMAMIDE (M+H)+N-CyclohexylformamideME20728013017-7.75127.0998
N-CYCLOHEXYLFORMAMIDE (M+NA)+N-CyclohexylformamideME20728113017-7.75127.0994
NAD (M+2H)+2NADME2072825893-1.05663.11
NAD (M+H)+NADME2072835893-1.04663.1097
NAD (M+NA)+NADME2072845893-1.04663.1085
NICOTINAMIDE (M+H)+NiacinamideME207285936-1.15122.0463
OCTANOYLCARNITINE (*) (M+H)+CAR 8:0ME207286123701-11.76287.2095
OLEAMIDE (M+H)+OleamideME2072875283387-22.63281.2715
OLEAMIDE (M+NA)+OleamideME2072885283387-22.63281.2712
OLEOYL-GLYCEROL (M+H)+MG 18:1ME2072895319879-22.66356.2918
OLEOYL-GLYCEROL (M+NA)+MG 18:1ME2072905319879-22.71356.2965
ORNITHINE (M+H)+OrnithineME2072916262-0.58132.0893
PANTOTHENIC ACID (M+H)+Pantothenic acidME2072926613-3.17219.1111
PANTOTHENIC ACID (M+NA)+Pantothenic acidME2072936613-3.17219.1113
PROGESTERONE (M+NA)+ProgesteroneME2072945994-19.54314.2281
PROLINE (M+H)+ProlineME207295145742-0.73115.0611
PROLINE (M+NA)+ProlineME207296145742-0.72115.0617
PROPIONYLCARNITINE (*) (M+H)+CAR 3:0ME207297107738-1.66217.1314
PYRIDOXINE (M+H)+PyridoxineME2072981054-1.13169.0721
RIBOFLAVIN (2M+NA)+RiboflavinME207299493570-7.58376.1373
RIBOFLAVIN (M+H)+RiboflavinME207300493570-7.58376.1392
RIBOFLAVIN (M+NA)+RiboflavinME207301493570-7.58376.1391
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+S-AdenosylhomocysteineME207302439155-1.53384.1238
S-ADENOSYLMETHIONINE (M+H)+S-AdenosylmethionineME20730334755-0.71398.1394
SEBACIC ACID (M+NA)+Sebacic acidME2073045192-12.82202.1225
SEROTONIN (M+H)+SerotoninME2073055202-1.84176.0949
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+sn-Glycero-3-phosphocholineME207306439285-0.71257.1009
SPERMIDINE (M+H)+SpermidineME2073071102-0.54145.158
STACHYOSE (M+K)+StachyoseME207308439531-0.71666.2226
SUBERIC ACID (M+NA)+Suberic acidME20730910457-8.08174.0904
TAURINE (M+NA)+TaurineME2073101123-0.66125.0135
TAUROCHOLIC ACID (M+H)+[-H2O]Taurocholic acidME2073116675-18.11515.2934
TAUROCHOLIC ACID (M+NA)+Taurocholic acidME2073126675-18.09515.2894
THEOBROMINE (M+NA)+TheobromineME2073135429-3.39180.0637
THIAMIN M+ThiamineME2073141130-0.73265.1107
THIAMIN M+[-C6H9NOS]ThiamineME2073151130-0.73265.1104
THYMIDINE (M+NA)+ThymidineME2073165789-2.62242.0911
THYROXINE (M+H)+ThyroxineME2073175819-16.2776.6869
TRYPTOPHAN (M+H)+TryptophanME2073186305-3.57204.088
TRYPTOPHAN (M+NA)+TryptophanME2073196305-3.54204.0885
TYROSINE (M+H)+TyrosineME2073206057-1.33181.0722
TYROSINE (M+NA)+TyrosineME2073216057-1.34181.0713
UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+UDP-N-acetylgalactosamineME20732223724461-0.85607.0825
VALINE (M+H)+ValineME2073236287-0.91117.0788
VALINE (M+NA)+ValineME2073246287-0.75117.0769
XANTHINE (M+H)+XanthineME2073251188-1.27152.0322
XANTHOSINE (M+H)+XanthosineME20732664959-2.28284.0765
XANTHOSINE (M+NA)+XanthosineME20732764959-2.28284.0776


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