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Analysis: Normal phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Cis-aconitatecis-Aconitic acidME738347--0.9174.016
2-OxoisocaproateKetoleucineME738331--0.96130.066
3-Methyl-2-oxopentanoate3-Methyl-2-oxovaleric acidME738334--0.96130.066
2-Oxoisovalerate-ME738332--0.99116.047
HomovanillinHomovanillinME738372--1166.063
AcetolactateAcetolactateME738337--1.03132.043
UDP-hexoseUDP-hexoseME738394--10.44566.044
Alpha-Ketoglutaric acid2-Oxoglutaric acidME738343--1.05146.025
HomovanillateHomovanillic acidME738371--1.05182.061
Isopropylmalate-ME738374--1.05176.069
L-Ascorbic acidVitamin CME738376--1.05176.03
PhenylpyruvatePhenylpyruvic acidME738383--1.05164.049
succinate semialdehydeSuccinic acid semialdehydeME738390--1.05102.033
UDPGlcNAcUDP-N-acetylglucosamineME738393--10.51607.08
HomocitrateHomocitric acidME738369--1.06206.045
Methylcitrate-ME738378--1.06206.045
succinateSuccinic acidME738389--1.06118.03
2-deoxyadenosineDeoxyadenosineME738329--10.77251.102
Citric acidCitric acidME738348--1.08192.03
methylmalate-ME738379--1.08148.04
methylmaleate-ME738380--1.08130.029
PyruvatePyruvic acidME738387--1.0888.019
2.3-Dihydrozy-2-methylpentanoate-ME738327--1.09148.074
Dihydroxy-3-methylvalerate-ME738353--1.09148.074
malateMalic acidME738377--1.09134.023
Pantoate(R)-Pantoic acidME738382--1.09148.075
HomocysteineHomocysteineME738370--10.96135.039
2-Deoxy-D-Ribose2-Deoxy-riboseME738330--1.12134.058
lactateLactic acidME738375--1.1290.035
4-Acetylaminobutanal-ME738335--11.23129.078
Phosphoribosyl-AMP-ME738385--11.77559.068
GlycerateGlyceric acidME738362--1.25106.027
UDPUDPME738391--12.62404.006
Guanosine diphosphate (GDP)GDPME738365--13.09443.026
Cytidine diphosphate (CDP)CDPME738349--13.43403.021
Adenosine diphosphate (ADP)-ME738339--13.65427.03
Aspartate 4-semialdehyde-ME738346--1.37117.044
5-Oxo-prolinePyroglutamic acidME738336--1.39129.046
GlutamylcysteineGlu-CysME738361--1.43250.069
ArabinoseArabinoseME738344--1.46150.053
XanthineXanthineME738396--1.59152.035
HexoseHexoseME738366--1.68180.066
GalactonateGalactonic acidME738357--1.69196.059
phophoenolpyruvate-ME738384--1.7167.986
3-Deoxy-arabino-heptulonate 7-phosphate-ME738333--2.06288.024
Propionyladenylate-ME738386--2.08403.089
erythro-4-Hydroxyglutamate-ME738355--2.34163.049
Hexose diphosphate-ME738367--2.43340.005
2'-Doxy-Guanosine-ME738328--2.57267.099
AdenosineAdenosineME738338--2.57267.099
deoxyguanosineDeoxyguanosineME738352--2.57267.099
D-MannitolMannitolME738354--2.74182.082
GalactitolGalactitolME738356--2.74182.082
UMPUMPME738395--2.87324.038
Hexose phosphatesGlucose 6-phosphateME738368--4.52260.031
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME738388--4.57290.041
Inosine-5'-monophosphateIMPME738373--4.58348.03
AlanineAlanineME738342--4.6389.049
Glutamic acidGlutamic acidME738359--4.79147.055
D-ala-D-alaD-Alanyl-D-AlanineME738351--4.86160.085
N-acetyl-2,4-diaminobutanoate-ME738381--4.86160.085
AICARAICARME738341--4.91338.07
GlycineGlycineME738363--5.8375.032
asparagineAsparagineME738345--7.11132.053
glutamineGlutamineME738360--7.47146.069
Adenosine monophosphate (AMP)AMPME738340--7.64347.063
Cytidine monophosphate (CMP)CMPME738350--8.36323.051
GMPGMPME738364--8.37407.014
Glucono-1,5-lactone 6-phosphate-ME738358--9.53258.014
UDP-acetylmuramate (UDP-MurNAc)-ME738392--9.75679.099


Analysis: Normal phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Anthranilic acid2-Aminobenzoic acidME738403--1.04137.049
Glutathione OxidizedGlutathioneME738425--10.74612.151
Glutathione reducedGlutathioneME738426--10.75307.079
MethylhistidineMethylhistidineME738443--1.08169.084
FumarateFumaric acidME738417--10.84116.011
SaccharopineSaccharopineME738455--10.91276.134
Succinyl-2,6-diamonipimelate-ME738458--11.15290.123
2,6-Diaminopimelic Acid2,6-Diaminopimelic acidME738397--11.24190.097
Acetyl-L-glutamate 5-semialdehyde-ME738400--11.24173.072
HistidineHistidineME738431--11.6155.072
ArginineArginineME738404--11.69174.115
OrnithineOrnithineME738448--11.74132.093
lysineLysineME738437--11.82146.108
Beat-Nicotinamide adenine dinucleotide-ME738407--12.14664.112
Glyoxylic acidGlyoxylic acidME738428--12.474.004
MethylglyoxalPyruvaldehydeME738442--12.4272.022
5-Methylthioadenosine5'-MethylthioadenosineME738398--12.62297.093
S-AdenosylmethionineS-AdenosylmethionineME738456--12.62398.142
ATPATPME738406--13.38507.004
Deoxyguanosine triphosphate (dGTP)dGTPME738410--13.38507.005
Acetylhomoserine-ME738399--1.37161.069
glyceraldehyde3p/DHAP-ME738427--1.63169.998
Phosphopantothenate-ME738450--1.78299.081
Nicotinic acidNicotinic acidME738447--1.81123.033
UreaUreaME738461--1.8760.035
Erythrose 4-phosphateErythrose 4-phosphateME738414--1.93200.01
Propanoyl phosphatePropanoyl phosphateME738452--2.06154.005
Mannosylglycerate-ME738439--2.09268.084
HypoxanthineHypoxanthineME738433--2.18136.042
GlcNAcN-Acetyl-D-galactosamine 4-sulphateME738422--2.56221.095
GuanosineGuanosineME738430--2.67283.095
gamma-Glutamyl-beta-cyanoalaninegamma-Glutamyl-beta-cyanoalanineME738421--2.77243.084
Galactono-1,4-lactone-ME738418--3.09178.055
Formyl-methionineN-FormylmethionineME738415--3.11177.05
L-LeucineLeucineME738435--4.22131.097
GuanineGuanineME738429--4.48151.051
Imidazole acetaldehyde-ME738434--4.55110.044
MethionineMethionineME738440--4.57149.054
Fucose 1-phosphateFucose 1-phosphateME738416--4.61244.037
N'-FormylkynurenineN-Formyl-L-kynurenineME738446--4.62236.083
L-TryptophanTryptophanME738436--4.63204.092
PhenylalaninePhenylalanineME738449--4.65165.082
ValineValineME738462--4.67117.081
TyrosineTyrosineME738460--4.69181.077
Aspartic acidAspartic acidME738405--4.71133.039
Cyclic Adenosine 3',5' mono phosphate-ME738409--4.71329.055
Gamma-AminoButyric Acid (GABA)gamma-Aminobutyric acidME738420--4.88103.065
Dimethylmalate-ME738412--5.01162.048
D-Glycero-D-Manopyranose-7-Phosphate-ME738411--5.77290.045
Pyrrole-2-carboxylatePyrrole-2-carboxylic acidME738453--5.79111.03
GlcNAc-Ins-P-ME738423--5.86461.096
HomoserineHomoserineME738432--5.95119.058
ThreonineThreonineME738459--5.96119.058
SerineSerineME738457--6.16105.043
Manninotriose-ME738438--6.28504.169
ProlineProlineME738451--6.99115.065
GalactosylglycerolGalactosylglycerolME738419--7.26254.094
NE-acetyl-L-lysine-ME738445--8.09188.116
AcetylornithineN-AcetylornithineME738401--8.22174.1
S-(5'-adenosyl) methionine chloride dihydrochlorid...-ME738454--8.22506.076
Glucosamine-6-phosphateGlucosamine 6-phosphateME738424--8.23259.051
D-Ribose-5'- monophosphate-ME738413--8.26230.029
CitrullineCitrullineME738408--8.33175.097
N-Acetyl-D-glucosamine phosphate-ME738444--8.38301.07
AdenineAdenineME738402--8.62135.053
Methionine SulfoxideMethionine sulfoxideME738441--9.15165.047


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