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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
Betaine aldehydeBetaine aldehydeME743797--1.01102.2
Gamma-Aminobutyric acidgamma-Aminobutyric acidME743772--0.89104.13
CholineCholineME743845--0.87105.1
CytosineCytosineME743851--0.75112.05
HistamineHistamineME743815--0.74112.09
UracilUracilME743855--1.42113.1
CreatinineCreatinineME743825--0.92114.07
L-ProlineProlineME743773--0.96116.14
Caproic acidCaproic acidME743866--1.01117.09
L-ValineValineME743781--1.05118.09
NorvalineNorvalineME743872--1.05118.09
Guanidineacetic acidGuanidoacetic acidME743769--1.05118.12
BetaineBetaineME743812--1118.16
2,4-Diaminobutyric acid2,4-Diaminobutyric acidME743754--1119.11
L-HomoserineHomoserineME743757--0.89120.07
L-ThreonineThreonineME743777--0.88120.13
Isonicotinic acidIsonicotinic acidME743798--1.43124.12
Nicotinic acidNicotinic acidME743765--1.43124.12
N-ethylmaleimideN-EthylmaleimideME743822--6.44126.1
TaurineTaurineME743839--0.87126.16
Pyrogallol1,2,3-TrihydroxybenzeneME743861--2.56127.04
ThymineThymineME743819--2.56127.12
Pyroglutamic acidPyroglutamic acidME743873--1.03130.05
Pipecolic acidPipecolic acidME743874--0.99130.09
AgmatineAgmatineME743852--1.01131.1
5-Aminolevulinic acid5-Amino-levulinic acidME743826--1.65132.07
3-Methylindole3-MethylindoleME743867--12.66132.08
CreatineCreatineME743846--0.95132.08
L-NorleucineNorleucineME743760--2.25132.1
6-Aminocaproic acid6-Aminocaproic acidME743783--0.94132.11
3-Guanidinopropionic acid 3-Guanidinopropanoic acidME743831--0.9132.14
Trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME743788--2.25132.14
IsoleucineIsoleucineME743756--2.25132.18
L-LeucineLeucineME743776--2.23132.18
L-AsparagineAsparagineME743763--0.87133.06
L-OrnithineOrnithineME743876--2.03133.1
L-Aspartic acidAspartic acidME743780--0.87134.11
L-HomocysteineHomocysteineME743807--1.9136.05
AdenineAdenineME743857--1.86136.1
HypoxanthineHypoxanthineME743847--1.56137
Protocatechualdehyde-ME743828--7.24139
L-HistidinolL-HistidinolME743824--1.42142.1
SpermidineSpermidineME743848--0.7146.17
L-GlutamineGlutamineME743875--0.77147.08
AcetylcholineAcetylcholineME743759--0.95147.13
L-LysineLysineME743818--1.2147.2
L-GlutamateGlutamic acidME743779--0.9148.06
L-MethionineMethionineME743775--1.45150.22
5-aminosalicylic acid-ME743827--1.64154.15
DopamineDopamineME743796--1.64154.15
L-HistidineHistidineME743774--0.87156.16
TryptamineTryptamineME743816--6.3161.23
Aminoadipic acidAminoadipic acidME743871--0.96162.08
L-Carnitine hydrochlorideCarnitineME743823--0.9162.1
N-Acetyl-L-cysteineN-AcetylcysteineME743799--2.94164.2
L-PhenylalaninePhenylalanineME743778--4.25166.2
PyridoxalPyridoxalME743771--1.59168.13
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME743862--0.73168.99
L-Cysteic acidCysteic acidME743770--0.86170.17
L-ArginineArginineME743817--1175.21
N-AcetylornithineN-AcetylornithineME743832--0.92175.21
Indole-3-acetic acidIndoleacetic acidME743814--9.84176.1
L-CitrullineCitrullineME743762--0.9176.2
L-Ascorbic acidVitamin CME743790--1.94177.04
SerotoninSerotoninME743821--3.59177.19
Hippuric acidHippuric acidME743782--6.85180.16
p-Hydroxyphenylpyruvate4-Hydroxyphenylpyruvic acidME743858--7.54181.05
NormetanephrineNormetanephrineME743764--1.82184.1
Dimethyl 3,4-furandicarboxylate-ME743768--9.48185.16
3-Indoleacrylic acidIndoleacrylic acidME743859--10.73188.07
N-AcetylglutamineN-AcetylglutamineME743811--0.81189.19
Indole-3-propionic acid3-Indolepropionic acidME743791--11.2190.22
N-Acetyl-L-methionineN-AcetylmethionineME743766--5.99192.26
Salicyluric acidSalicyluric acidME743870--8.18196.06
Syringic acidSyringic acidME743860--7.29199.06
AcetylcarnitineCAR 2:0ME743835--1.43204.21
TryptophanTryptophanME743856--5.7205.1
3-Phenylpropionylglycine3-PhenylpropionylglycineME743761--8.93208.24
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME743838--3.61221.23
3-Isobutyl-1-methylxanthine-ME743840--9.22223.25
L-CarnosineCarnosineME743834--0.94227.24
DeoxycytidineDeoxycytidineME743794--1.42228.23
2'-DeoxyuridineDeoxyuridineME743787--2.57229.2
CytidineCytidineME743810--1.42244.23
BiotinBiotinME743805--7.34245.32
Pyridoxal 5'-phosphatePyridoxal 5'-phosphateME743813--1.57248.15
2-DeoxyadenosineDeoxyadenosineME743801--3.04252.1
DaidzeinDaidzeinME743833--10.62255.07
5-Methylcytidine5-MethylcytidineME743767--2.55258.25
HexanoylcarnitineCAR 6:0ME743829--8.51260.1
ThiamineThiamineME743849--0.89266.12
AdenosineAdenosineME743806--2.73268.25
2-DeoxyguanosineDeoxyguanosineME743793--3.56268.27
InosineInosineME743850--2.97269.09
TrimethoprimTrimethoprimME743809--7.1291.3
SphinganineSphinganineME743837--12.96302.52
QuercetinQuercetinME743786--11.96303.05
Arachidonic acidArachidonic acidME743868--13.78305.25
8,11,14-Eicosatrienoic acidDihomo-gamma-linolenic acidME743869--13.88307.27
2'-Deoxycytidine 5'-monophosphatedCMPME743842--1.41308.07
Reduced glutathioneGlutathioneME743800--1.46308.09
Cytidine monophosphateCMPME743804--1324.21
Uridine 5'-monophosphateUMPME743843--1.32325.05
Eupatorin-ME743755--12.67345.33
2'-Deoxyguanosine 5'-monophosphatedGMPME743841--1.56348.07
Adenosine 5'-monophosphateAMPME743836--1.42348.07
Inosine-5'-monophosphateIMPME743808--1.42349.06
Guanosine 5'-monophosphateGMPME743853--2.85364.07
S-(5'-Adenosyl)-L-homocysteineS-AdenosylhomocysteineME743844--1.83385.1
CholesterolCholesterolME743784--12.7387.3
DexamethasoneDexamethasoneME743803--13.03393.21
Palmitoyl-l-carnitineCAR 16:0ME743830--13.27400.34
Dehydrocholic acidDehydrocholic acidME743863--12.53403.25
Beta-SitosterolSitosterolME743785--13.04415.72
Glycodeoxycholic acidGlycodeoxycholic acidME743795--12.76450.32
Taurolithocholic acidTaurolithocholic acidME743864--13.51484.31
Taurohyodeoxycholic acidTaurohyodeoxycholic acidME743865--12.31500.31
GlycineGlycineME743789--0.8676.04
RoxithromycinRoxithromycinME743802--12.02837.5
2-Aminoimidazole-ME743758--184.06
PutrescinePutrescineME743820--0.7389.08
SarcosineSarcosineME743792--0.8890.06
AlanineAlanineME743854--0.8890.1


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
Malonic acidMalonic acidME743898--2.13103
FumarateFumaric acidME743910--1.76115
Maleic acidMaleic acidME743901--1.75115
Methylmalonic acidMethylmalonic acidME743887--1.93117.02
Succinic acidSuccinic acidME743914--1.94117.02
Glutaric acidGlutaric acidME743925--3.5131.03
Malic acidMalic acidME743911--1.03133.01
3-Hydroxybenzoic acid3-Hydroxybenzoic acidME743888--6.32137.02
4-Hydroxybenzoic acid4-Hydroxybenzoic acidME743899--6.31137.02
2-Ketoglutaric acid2-Oxoglutaric acidME743895--1.41145.09
Citramalic acidCitramalic acidME743924--2147.03
Phenylpropionic acid-ME743917--10.2149.06
4-Hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME743920--6.74151.04
PhenylpyruvatePhenylpyruvic acidME743905--7.43163
P-Coumaric acidcis-p-Coumaric acidME743882--8.13163.04
2-hydroxy-2-phenylpropanoic acid-ME743918--8.42165.05
3-Hydroxyphenylpropionic acid3-(3-Hydroxyphenyl)propanoic acidME743921--8.42165.05
Phenyllactic acidPhenyllactic acidME743923--8.33165.05
p-Hydroxyphenylpropionic acid-ME743919--8.42165.05
Vanillic acidVanillic acidME743912--7.02167.03
DHAPDihydroxyacetone phosphateME743909--1.49168.9
Caffeic acidCaffeic acidME743889--7179
D-FructoseFructoseME743913--0.91179.05
GlucoseGlucoseME743916--0.91179.05
Azelaic acidAzelaic acidME743900--9.65187.1
N-Acetylglutamic acidN-Acetylglutamic acidME743906--1.73188.05
Isocitric acidIsocitric acidME743880--1.55191.02
CitrateCitric acidME743877--1.55191.11
Gluconic acidGluconic acidME743915--0.91195.05
Sebacic acidSebacic acidME743904--10.96201.1
UridineUridineME743891--1.75243.1
N-Acetyl-L-tryptophanN-Acetyl-tryptophanME743903--8.65245.09
2'-DeoxyinosineDeoxyinosineME743907--3.68251.1
D-Glucose 6-phosphateGlucose 6-phosphateME743908--0.89259.02
Docosahexaenoic acidDocosahexaenoic acidME743922--14.86327.23
Rosmarinic acidRosmarinic acidME743890--9.58359.1
Lithocholic acidLithocholic acidME743902--15.56375.3
Chenodeoxycholic acidChenodeoxycholic acidME743878--13.39391.28
Ursodeoxycholic acidUrsodeoxycholic acidME743885--13.39391.28
Deoxycholic acidDeoxycholic acidME743896--13.39391.3
Cholic acidCholic acidME743892--12.62407.3
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME743886--12.65448.3
Glycocholic acidGlycocholic acidME743883--12.13464.3
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME743881--12.2498.29
Taurodeoxycholic acidTaurodeoxycholic acidME743884--12.3498.29
Taurocholic acidTaurocholic acidME743879--11.74514.28
PyruvatePyruvic acidME743894--0.9787.01
Oxalic acidOxalic acidME743897--1.4389
L-LactateLactic acidME743893--1.4389.02


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