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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
SERINE (M-H)-SerineME205582617-0.623105.0424
SUCCINIC ACID (M-H)-Succinic acidME2055861110-1.318118.0266
BENZOIC ACID (M-H)-Benzoic acidME205543243-4.982122.0363
TAURINE (M-H)-TaurineME2055881123-0.64125.0144
LEUCINE (M-H)-LeucineME2055656106-1.57131.0939
OXALOACETIC ACID (M-H)-[-H2O]Oxaloacetic acidME205574970-0.596132.0035
HYPOXANTHINE (M-H)-HypoxanthineME205559790-1.139136.0382
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M-H)-PhosphoethanolamineME2055391015-0.646141.0181
ETHANOLAMINE PHOSPHATE (M-H)-PhosphoethanolamineME2055521015-0.668141.0182
GLUTAMIC ACID (M-H)-Glutamic acidME20555533032-0.656147.0533
RIBOSE (M+CL)-RiboseME2055815779-0.697150.0513
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-3-Hydroxymethylglutaric acidME2055401662-1.622162.0527
URIC ACID (M-H)-Uric acidME2055911175-1.061168.0282
DEHYDROASCORBIC ACID (M+CL)-Dehydroascorbic acidME205548440667-0.7174.018
N-ACETYL-ASPARTIC ACID (M-H)-N-Acetylaspartic acidME20556865065-1.002175.0479
GLUCOSE (M+CL)-GlucoseME2055535793-0.639180.0654
MANNITOL (M-H)-MannitolME2055676251-0.664182.0771
KYNURENIC ACID (M-H)-Kynurenic acidME2055623845-4.956189.0423
N-ACETYL-DL-METHIONINE (M-H)-N-AcetylmethionineME205570448580-4.042191.0613
ISOCITRIC ACID (M-H)-Isocitric acidME2055615318532-0.697192.0267
GLUCURONIC ACID (M-H)-Glucuronic acidME20555494715-0.664194.0407
LAURIC ACID (M-H)-Lauric acidME2055643893-21.788200.177
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-TryptophanME20556316217285-3.666206.0836
N-ACETYL-L-PHENYLALANINE (M-H)-N-AcetylphenylalanineME20557174839-7.702207.0893
PANTOTHENIC ACID (M-H)-Pantothenic acidME2055786613-3.248219.1106
N-ACETYL-D-GLUCOSAMINE (M+CL)-N-AcetylglucosamineME205569446101-0.689221.0886
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M-H)-AnserineME205545112072-0.627240.1215
THYMIDINE (M-H)-ThymidineME2055895789-2.753242.0896
URIDINE (M+HCOO)-UridineME2055926029-1.378244.069
URIDINE (M-H)-UridineME2055936029-1.377244.0695
PALMITOLEIC ACID (M-H)-Palmitoleic acidME205577445638-22.608254.2247
PALMITIC ACID (M-H)-Palmitic acidME205576985-22.869256.2406
SN-GLYCERO-3-PHOSPHOCHOLINE (M+HCOO)-sn-Glycero-3-phosphocholineME205584439285-0.701257.1005
SN-GLYCERO-3-PHOSPHOCHOLINE (M+CL)-sn-Glycero-3-phosphocholineME205583439285-0.669257.1018
INOSINE (M-H)-InosineME2055606021-1.853268.0813
LINOLEIC ACID (M-H)-Linoleic acidME2055665280450-22.758280.2403
GUANOSINE (M-H)-GuanosineME2055566802-1.865283.0911
STEARIC ACID (M-H)-Stearic acidME2055855281-23.207284.2719
OPHTHALMIC ACID (M-H)-Ophthalmic acidME2055737018721-1.224289.1265
ARACHIDONIC ACID (M-H)-Arachidonic acidME205541444899-22.73304.2407
N-ACETYLNEURAMINIC ACID (M-H)-N-Acetylneuraminic acidME205572444885-0.687309.1026
CIS-11-EICOSENOIC ACID (M-H)-cis-Gondoic acidME2055465282768-23.278310.2872
URIDINE-5-MONOPHOSPHATE #2 (M-H)-UMPME2055946030-0.874324.0329
URIDINE-5-MONOPHOSPHATE (M-H)-UMPME2055956030-0.865324.0347
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-p-AcetamidophenylglucuronideME20557583944-2.283327.095
DOCOSAHEXAENOIC ACID (M-H)-Docosahexaenoic acidME205549445580-22.713328.2408
BEHENIC ACID (M-H)-Behenic acidME2055428215-24.11340.3334
SUCROSE (M+CL)-SucroseME2055875988-0.7342.1152
GUANOSINE 5'-PHOSPHATE (M-H)-GMPME2055576804-1.012363.057
RIBOFLAVIN (M+HCOO)-RiboflavinME205580493570-7.655376.1388
HYODEOXYCHOLIC ACID (M-H)-Hyodeoxycholic acidME2055585283820-22.836392.2949
TRIACONTANOIC ACID (M-H)-Melissic acidME20559010471-28.776452.4589
EPIBRASSINOLIDE [ISTD] (M+CL)-24-epi-BrassinolideME205550115196-19.835480.346
EPIBRASSINOLIDE [ISTD] (M+HCOO)-24-epi-BrassinolideME205551115196-19.837480.3461
18:0 LYSO-PE (M-H)-LPE 18:0ME2055389547068-22.702481.3164
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+CL)-CDP-cholineME20554713804-0.703488.1073
16:0 LYSO PC (M+HCOO)-LPC 16:0ME205536460602-22.261495.3322
RAFFINOSE (M+CL)-RaffinoseME205579439242-0.706504.167
16:0-18:0 PC (M+CL)-PC 16:0_18:0ME20553718631368-25.571761.6046
BETA-ALANINE (M-H)-beta-AlanineME205544239-0.789.0474


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
3-AMINOISOBUTANOATE (M+H)+[-H2O]3-Aminoisobutanoic acidME20560364956-1.757103.0633
CHOLINE M+CholineME205618305-0.658104.1063
HISTAMINE (M+H)+HistamineME205638774-0.549111.0796
VALINE (M+H)+ValineME2056736287-0.913117.0789
5-AMINOPENTANOATE (M+H)+5-Aminopentanoic acidME205606138-0.726117.079
NICOTINAMIDE (M+H)+NiacinamideME205655936-1.09122.0482
TAURINE (M+NA)+TaurineME2056681123-0.634125.0135
TAURINE (M+H)+TaurineME2056671123-0.651125.0141
3-METHYLHISTAMINE (M+H)+3-MethylhistamineME20560469520-0.563125.0951
5-OXOPROLINE (M+H)+Pyroglutamic acidME2056077405-1.198129.0426
LEUCINE (M+NA)+LeucineME2056456106-1.564131.0936
ISOLEUCINE (M+H)+IsoleucineME2056416306-1.581131.0946
ASPARTATE (M+H)+Aspartic acidME2056105960-0.643133.0356
ASPARTATE (M+NA)+Aspartic acidME2056115960-0.632133.0372
HYPOXANTHINE (M+H)+HypoxanthineME205639790-1.131136.0385
L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+2-Aminobenzoic acidME205644227-5.448138.0463
4-ACETAMIDOBUTANOATE (M+NA)+4-Acetamidobutanoic acidME20560518189-1.738145.0735
SPERMIDINE (M+H)+SpermidineME2056651102-0.564145.1575
LYSINE (M+H)+LysineME2056465962-0.558146.1055
GLUTAMATE (M+H)+[-H2O]Glutamic acidME20563233032-0.649147.0521
N-METHYL-D-ASPARTIC ACID (M+H)+N-Methyl-D-aspartic acidME2056534376-0.662147.0525
N-ACETYL-DL-SERINE (M+H)+[-H2O]N-AcetylserineME20565065249-0.782147.0534
N-METHYL-D-ASPARTIC ACID (M+NA)+N-Methyl-D-aspartic acidME2056544376-0.659147.0534
METHIONINE (M+H)+MethionineME2056476137-1.012149.0509
GUANINE (M+H)+GuanineME205634764-0.909151.0479
ACETAMINOPHEN (TN TYLENOL) (M+NA)+AcetaminophenME2056081983-3.099151.063
XANTHINE (M+H)+XanthineME2056741188-1.322152.033
CARNITINE (M+H)+CarnitineME20561710917-0.666161.1033
PHENYLALANINE (M+H)+PhenylalanineME2056596140-2.436165.078
1-METHYLXANTHINE (M+H)+1-MethylxanthineME20559680220-2.514166.0483
L-ARGININE (M+H)+ArginineME2056426322-0.628174.1111
N-ACETYL-L-ASPARTIC ACID (M+H)+N-Acetylaspartic acidME20565165065-0.998175.0478
N-ACETYL-L-ASPARTIC ACID (M+NA)+N-Acetylaspartic acidME20565265065-0.998175.0478
CITRULLINE (M+H)+CitrullineME2056219750-0.666175.0936
CITRULLINE (M+NA)+CitrullineME2056229750-0.71175.0979
GLUCOSE (M+NA)+GlucoseME2056315793-0.645180.0626
TYROSINE (M+H)+TyrosineME2056716057-1.36181.0728
CHOLINE PHOSPHATE (M+H)+Choline phosphateME2056191014-0.667183.0639
CHOLINE PHOSPHATE (M+NA)+Choline phosphateME2056201014-0.684183.0648
O-PHOSPHOSERINE (M+NA)+DL-O-PhosphoserineME20565668841-0.653185.0089
AZELAIC ACID (M+H)+[-H2O]Azelaic acidME2056122266-10.734188.1034
N-ACETYL-DL-METHIONINE (M+H)+N-AcetylmethionineME205648448580-4.037191.0617
N-ACETYL-DL-METHIONINE (M+NA)+N-AcetylmethionineME205649448580-4.039191.0625
TRYPTOPHAN (M+NA)+TryptophanME2056706305-3.654204.0911
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+TryptophanME20564316217285-3.66206.0844
PANTOTHENATE (M+H)+Pantothenic acidME2056586613-3.245219.1107
CYSTATHIONINE (M+H)+CystathionineME205623439258-0.638222.0644
BUTYRYLCARNITINE (*) (M+H)+CAR 4:0ME205616213144-2.947231.1472
CYSTINE (M+H)+CystineME2056246857538-0.636240.0227
CYSTINE (M+NA)+CystineME2056256857538-0.679240.0274
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+AnserineME205614112072-0.625240.1202
BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+AnserineME205613112072-0.63240.1205
URIDINE (M+H)+UridineME2056726029-1.365244.069
GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+[-H2O]gamma-GlutamylcysteineME205630123938-1.008250.0597
GAMMA-L-GLUTAMYL-L-CYSTEINE (M+H)+gamma-GlutamylcysteineME205629123938-1.005250.0624
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+sn-Glycero-3-phosphocholineME205664439285-0.663257.1022
HEXANOYLCARNITINE (*) M+CAR 6:0ME2056373246939-7.119260.1864
INOSINE (M+NA)+InosineME2056406021-1.848268.0807
ALPHA-LINOLENIC ACID (M+NA)+alpha-Linolenic acidME2056095280934-22.87278.2231
GUANOSINE (M+H)+GuanosineME2056356802-1.859283.0916
RAC-GLYCEROL 1-MYRISTATE (M+NA)+MG 14:0ME20566079050-22.166302.2467
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+p-AcetamidophenylglucuronideME20565783944-2.277327.0964
SUCROSE (M+NA)+SucroseME2056665988-0.719342.1162
1-OLEOYL-RAC-GLYCEROL (M+H)+[-H2O]MG 18:1ME2055985283468-22.663356.293
1-OLEOYL-RAC-GLYCEROL (M+H)+MG 18:1ME2055975283468-22.681356.2931
1-OLEOYL-RAC-GLYCEROL (M+NA)+MG 18:1ME2055995283468-22.722356.2932
GUANOSINE 5'-PHOSPHATE (M+H)+GMPME2056366804-1.004363.0562
TETRADECENOYLCARNITINE (*) M+CAR 14:1ME20566922833575-18.9370.2922
RIBOFLAVIN (M+H)+RiboflavinME205661493570-7.644376.1394
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+S-AdenosylhomocysteineME205662439155-1.558384.1212
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]25-HydroxycholesterolME20560265094-22.756402.3488
EPIBRASSINOLIDE [ISTD] (M+NA)+24-epi-BrassinolideME205628115196-19.825480.346
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+CDP-cholineME20562613804-0.714488.1041
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+CDP-cholineME20562713804-0.704488.1082
16:0 LYSO PC (M+NA)+LPC 16:0ME205600460602-22.259495.3324
BILIVERDIN (M+H)+BiliverdinME2056155280353-18.663582.249
GLUTATHIONE OXIDIZED (M+H)+GlutathioneME20563365359-1.379612.1514
16:0-18:0 PC (M+NA)+PC 16:0_18:0ME20560118631368-25.48761.5876
SARCOSINE (M+H)+SarcosineME2056631088-0.69489.0477


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