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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
2-Oxo-7-methylthioheptanoic acid2-Oxo-7-methylthioheptanoic acidME461261-C17220-191.0757
4-Acetamidobutanoate4-Acetamidobutanoic acidME461246-C02946-146.0806
5-6-DihydrothymineDihydrothymineME461227-C00906-129.0655
5-OxoprolinePyroglutamic acidME461232-C01879-130.0495
AcetylcholineAcetylcholineME461252-C01996-146.117
acyl-C3 (propionyl-carnitine)CAR 3:0ME461255-C03017-218.1377
acyl-C4-OH (Hydroxybutyrylcarnitine)CAR 4:0;OHME461256-HMDB13127-248.1481
AdenineAdenineME461218-C00147-136.0614
AdenosineAdenosineME461217-C00212-268.1026
AMPAMPME461215-C00020-348.0687
CholineCholineME461253-C00114-104.1071
CreatineCreatineME461244-C00300-132.0763
CreatinineCreatinineME461245-C00791-114.0662
Cys-GlyCys-GlyME461233-C01419-179.0478
CytidineCytidineME461220-C00475-244.0932
CytosineCytosineME461221-C00380-112.0505
dAMPdAMPME461216-C00360-332.0762
D-GlucosamineGlucosamineME461242-C00329-180.0859
Fe(III)dicitrate-ME461259-C06229-245.9440
gamma-Glutamyl-gamma-aminobutyrate4-(Glutamylamino) butanoateME461235-C15767-233.1132
gamma-L-Glutamyl-L-cysteinegamma-GlutamylcysteineME461234-C00669-251.0686
GlutathioneGlutathioneME461230-C00051-308.0895
Glutathione disulfideOxidized glutathioneME461231-C00127-613.1563
glycineGlycineME461204-C00037-76.0399
GuanineGuanineME461219-C00242-152.0560
HypoxanthineHypoxanthineME461226-C00262-137.0454
IMPIMPME461224-C00130-349.0527
InosineInosineME461225-C00294-269.0871
L-arginineArginineME461198-C00062-175.1182
L-asparagineAsparagineME461199-C00152-133.0604
L-aspartateAspartic acidME461200-C00049-134.0444
L-CarnitineCarnitineME461254-C00318-162.1118
L-CitrullineCitrullineME461238-C00327-176.1023
L-cysteineCysteineME461201-C00097-122.0268
L-glutamateGlutamic acidME461202-C00025-148.0598
L-glutamineGlutamineME461203-C00064-147.0759
L-leucineLeucineME461205-C00123-132.1015
L-lysineLysineME461206-C00047-147.1123
L-methionineMethionineME461207-C00073-150.0578
L-phenylalaninePhenylalanineME461208-C00079-166.0857
L-prolineProlineME461209-C00148-116.0705
L-serineSerineME461210-C00065-106.0499
L-threonineThreonineME461211-C00188-120.0654
L-tryptophanTryptophanME461212-C00078-205.0966
L-tyrosineTyrosineME461213-C00082-182.0806
L-valineValineME461214-C00183-118.0861
N5-Methyl-L-glutamineN(5)-Methyl-glutamineME461258-C03153-161.0914
N-AcetylornithineN-AcetylornithineME461247-C00437-175.1071
NAD+NADME461229-C00003-664.1129
N-Carbamyl-L-glutamateCarglumic acidME461260-C05829-191.0664
NicotinamideNiacinamideME461228-C00153-123.0551
OrnithineOrnithineME461237-C01602-133.0967
PantothenolPantothenolME461249-C00864-220.1170
PhosphocreatinePhosphocreatineME461243-C02305-212.0421
Picolinic acidPicolinic acidME461251-C10164-124.0405
PutrescinePutrescineME461239-C00134-89.1077
S-Adenosyl-L-methionineS-AdenosylmethionineME461236-C00019-399.1426
SpermidineSpermidineME461240-C00315-146.1646
SpermineSpermineME461241-C00750-203.2222
TaurineTaurineME461250-C00245-126.0217
ThymineThymineME461222-C00178-127.0498
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME461248-C01157-132.0652
TriacanthineTriacanthineME461257-C08435-204.1221
UracilUracilME461223-C00106-113.0355


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
2-Hydroxyglutarate/Citramalate2-Hydroxyglutaric acidME461277-C02630-147.0284
2-Methyleneglutarate-ME461287-C02930-143.0331
2-OxoadipateOxoadipic acidME461284-C00322-159.0285
2-Oxoglutarate2-Oxoglutaric acidME461273-C00026-145.0147
3',5'-Cyclic IMP3',5' cyclic IMPME461264-C00943-329.0289
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME461282-C05635-190.0512
6-Lactoyl-5-6-7-8-tetrahydropterin6-LactoyltetrahydropterinME461288-C04244-238.0936
ADPADPME461262-C00008-426.0205
alpha-D-Glucosamine 1-phosphateGlucosamine 1-phosphateME461281-C06156-258.0366
alpha-D-Ribose 1-phosphateRibose 1-phosphateME461278-C00620-229.0107
AscorbateVitamin CME461279-C00072-175.0250
CitrateCitric acidME461272-C00158-191.0189
D-glucono-1,5-lactoneGluconolactoneME461289-C00198-177.0393
D-GlucoseGlucoseME461267-C00031-179.0549
D-Glucose 6-phosphateGlucose 6-phosphateME461268-C00092-259.0209
DiphosphatePyrophosphateME461266-C00013-176.9342
D-RiboseRiboseME461271-C00121-149.0444
Ethanolamine phosphatePhosphoethanolamineME461286-C00346-140.0100
Glycerol 3-phosphatesn-Glycero-3-phosphateME461285-C00093-171.0050
ItaconateItaconic acidME461276-C00490-129.0177
LactateLactic acidME461270-C01432-89.0225
MalateMalic acidME461274-C00149-133.0129
N-AcetylneuraminateN-Acetylneuraminic acidME461280-C00270-308.0974
N-formyl kynurenineN-Formyl-L-kynurenineME461283-C02700-235.0746
OxaloacetateOxaloacetic acidME461275-C00036-130.9999
PhosphatePhosphoric acidME461265-C00009-96.9677
PyruvatePyruvic acidME461269-C00022-87.0069
UrateUric acidME461263-C00366-167.0202


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