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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
3-Hydroxybenzoic acid3-Hydroxybenzoic acidME445020--6.12137.02
4-Hydroxybenzoic acid4-Hydroxybenzoic acidME445022--6.12137.02
Azelaic acidAzelaic acidME445023--9.45187.1
Cis-Aconitic acidcis-Aconitic acidME445026--1.54173
Citramalic acidCitramalic acidME445032--1.88147.03
CitrateCitric acidME445017--1.48191.11
Flavin adenine dinucleotideFADME445027--6.03784.15
FumarateFumaric acidME445028--1.72115
Glutaric acidGlutaric acidME445033--3.37131.03
Isocitric acidIsocitric acidME445018--1.47191.02
L-LactateLactic acidME445021--1.3589.02
Malic acidMalic acidME445029--1.11133.01
Methylmalonic acidMethylmalonic acidME445019--1.8117.02
N-Acetylglutamic acidN-Acetylglutamic acidME445025--1.64188.05
Phenyllactic acidPhenyllactic acidME445031--8.15165.05
Sebacic acidSebacic acidME445024--10.77201.1
Succinic acidSuccinic acidME445030--1.81117.02


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
2,4-Diaminobutyric acid2,4-Diaminobutyric acidME445034--1.82119.11
2-DeoxyadenosineDeoxyadenosineME445062--2.61252.1
2'-Deoxycytidine 5'-monophosphatedCMPME445085--1.13308.07
2'-Deoxyguanosine 5'-monophosphatedGMPME445084--1.48348.07
3-Guanidinopropionic acid?3-Guanidinopropanoic acidME445081--1.06132.14
5-Aminolevulinic acid5-Amino-levulinic acidME445078--1.05132.07
5-aminosalicylic acid-ME445079--1.54154.15
5-Dodecenoic acid5-Dodecenoic acidME445103--13.58199.17
AcetylcholineAcetylcholineME445037--1.39147.13
AdenineAdenineME445100--1.23136.1
AdenosineAdenosineME445065--2.32268.25
Adenylosuccinic acidAdenylsuccinic acidME445080--3.49464.08
AgmatineAgmatineME445095--1.06131.1
AlanineAlanineME445097--0.9590.1
Aminoadipic acidAminoadipic acidME445107--0.97162.08
AMPAMPME445082--1.25348.07
BetaineBetaineME445070--0.9118.16
Beta-SitosterolSitosterolME445055--12.94415.72
BiotinBiotinME445064--7.19245.32
CholesterolCholesterolME445054--12.61387.3
CholineCholineME445089--1.43105.1
CMPCMPME445063--1324.21
CreatineCreatineME445090--2.03132.08
CytidineCytidineME445068--1.24244.23
Dephospho-CoA3'-Dephospho-CoAME445088--4.88688.2
DopamineDopamineME445058--1.55154.15
Ethylmethylacetic acid-ME445104--1.82103.08
Gamma-Aminobutyric acidgamma-Aminobutyric acidME445045--0.91104.13
Guanidineacetic acidGuanidoacetic acidME445043--1.26118.12
Guanosine 5'-monophosphateGMPME445096--1.29364.07
hisHistidineME445052--2.28134.11
HistamineHistamineME445072--1.09112.09
HypoxanthineHypoxanthineME445091--1.45137
IMPIMPME445067--1.26349.06
Indolepyruvic acidIndolepyruvateME445101--8.56204.07
InosineInosineME445094--2.86269.09
IsoleucineIsoleucineME445035--2.42132.18
Isonicotinic acidIsonicotinic acidME445059--1.32124.12
L-Carnitine hydrochloride-ME445077--0.92162.1
L-CitrullineCitrullineME445039--1.35176.2
L-GlutamateGlutamic acidME445051--0.91148.06
L-GlutamineGlutamineME445111--1.47147.08
L-HistidineHistidineME445047--1.32156.16
L-HomocysteineHomocysteineME445066--1.02136.05
L-HomoserineHomoserineME445036--1.08120.07
L-LeucineLeucineME445049--2.41132.18
L-LysineLysineME445074--1.47147.2
L-MethionineMethionineME445048--1.43150.22
L-NorleucineNorleucineME445038--2.42132.1
L-OrnithineOrnithineME445112--2.18133.1
L-PhenylalaninePhenylalanineME445050--4.32166.2
L-ProlineProlineME445046--0.95116.14
L-ValineValineME445053--1.26118.09
N-AcetylglutamineN-AcetylglutamineME445069--1.68189.19
N-Acetyl-L-cysteineN-AcetylcysteineME445060--2.95164.2
N-Acetyl-L-methionineN-AcetylmethionineME445042--5.86192.26
Nicotinic acidNicotinic acidME445041--1.32124.12
NormetanephrineNormetanephrineME445040--0.96184.1
NorvalineNorvalineME445108--1.25118.09
Oxidized glutathioneOxidized glutathioneME445083--1.59613.2
Pentadecanoic acidPentadecylic acidME445105--14.49243.23
Pipecolic acidPipecolic acidME445110--1.63130.09
PLP-ME445071--1.44248.15
PutrescinePutrescineME445076--0.789.08
PyridoxalPyridoxalME445044--1.36168.13
Pyrogallol1,2,3-TrihydroxybenzeneME445102--2.47127.04
Pyroglutamic acidPyroglutamic acidME445109--1.64130.05
Reduced glutathioneGlutathioneME445061--1.41308.09
S-(5'-Adenosyl)-L-homocysteineS-AdenosylhomocysteineME445087--1.57385.1
SarcosineSarcosineME445057--0.9590.06
SpermidineSpermidineME445092--0.67146.17
Stearic acidStearic acidME445106--12.78285.28
ThiamineThiamineME445093--1.43266.12
ThymineThymineME445075--2.46127.12
Trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME445056--2.2132.14
TryptamineTryptamineME445073--6.23161.23
TryptophanTryptophanME445099--5.75205.1
UracilUracilME445098--1.3113.1
Uridine 5'-monophosphateUMPME445086--1.09325.05


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