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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
2,4-Diaminobutyric acid2,4-Diaminobutyric acidME510729--0.74119.11
2-Aminoimidazole-ME510732--0.9984.06
2-Methylhippuric acid2-Methylhippuric acidME510794--7.66194.08
3-Guanidinopropionic acid?3-Guanidinopropanoic acidME510778--0.89132.14
3-Phenylpropionylglycine3-PhenylpropionylglycineME510735--7.88208.24
5-aminosalicylic acid-ME510775--0.9154.15
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME510782--3.89221.23
5-Methylcytidine5-MethylcytidineME510741--1.49258.25
6-Aminocaproic acid6-Aminocaproic acidME510753--0.73132.11
AcetylcarnitineCAR 2:0ME510780--1.45204.21
AcetylcholineAcetylcholineME510733--0.91147.13
AdenosineAdenosineME510762--4.16268.25
AlanineAlanineME510790--0.8790.1
Aminoadipic acidAminoadipic acidME510801--0.73162.08
Arachidonic acidArachidonic acidME510799--14.51305.25
BetaineBetaineME510765--0.92118.16
Beta-SitosterolSitosterolME510754--13.02415.72
BiotinBiotinME510761--6.34245.32
CholineCholineME510784--0.87105.1
CreatineCreatineME510785--0.96132.08
CreatinineCreatinineME510774---114.07
CytidineCytidineME510763--1.23244.23
CytosineCytosineME510789--2.52112.05
DaidzeinDaidzeinME510779--11.68255.07
DeoxycytidineDeoxycytidineME510758--2.5228.23
DopamineDopamineME510759--0.91154.15
Guanidineacetic acidGuanidoacetic acidME510742--1.28118.12
HexanoylcarnitineCAR 6:0ME510776--8.6260.1
Hippuric acidHippuric acidME510752--6.89180.16
HistamineHistamineME510767--0.92112.09
HypoxanthineHypoxanthineME510786--2.96137
Indole-3-acetic acidIndoleacetic acidME510766--10.8176.1
Indole-3-propionic acid3-Indolepropionic acidME510756--12.78190.22
Indolepyruvic acidIndolepyruvateME510793--13.93204.07
InosineInosineME510788--4.16269.09
IsoleucineIsoleucineME510730--3.6132.18
Isonicotinic acidIsonicotinic acidME510760--1.39124.12
L-ArginineArginineME510769--0.84175.21
L-Carnitine hydrochloride-ME510773--0.91162.1
L-CitrullineCitrullineME510736--0.9176.2
L-Cysteic acidCysteic acidME510743--0.85170.17
L-GlutamateGlutamic acidME510750--0.9148.06
L-GlutamineGlutamineME510805--0.87147.08
L-HistidineHistidineME510745--0.8156.16
L-HomoserineHomoserineME510731--0.88120.07
L-KynurenineKynurenineME510738--4.24209.22
L-LeucineLeucineME510747--3.64132.18
L-LysineLysineME510770--0.86147.2
L-MethionineMethionineME510746--1.51150.22
L-NorleucineNorleucineME510734--3.59132.1
L-OrnithineOrnithineME510806--0.78133.1
L-PhenylalaninePhenylalanineME510749--4.84166.2
L-ProlineProlineME510744--0.98116.14
L-ThreonineThreonineME510748--0.88120.13
L-ValineValineME510751--2.38118.09
N-AcetylglutamineN-AcetylglutamineME510764--1.49189.19
Nicotinic acidNicotinic acidME510739--1.37124.12
NormetanephrineNormetanephrineME510737--0.87184.1
NorvalineNorvalineME510802--2.37118.09
Palmitoyl-l-carnitineCAR 16:0ME510777--13.2400.34
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME510796--2.24168.99
Pipecolic acidPipecolic acidME510804--0.88130.09
PutrescinePutrescineME510771--0.7389.08
Pyrogallol1,2,3-TrihydroxybenzeneME510795--2.46127.04
Pyroglutamic acidPyroglutamic acidME510803--0.87130.05
SarcosineSarcosineME510757--0.8790.06
SerotoninSerotoninME510772--3.64177.19
SpermidineSpermidineME510787--0.69146.17
SphinganineSphinganineME510781--12.72302.52
Stearic acidStearic acidME510800--13.49285.28
TaurineTaurineME510783--0.86126.16
Taurohyodeoxycholic acidTaurohyodeoxycholic acidME510798--12.37500.31
Taurolithocholic acidTaurolithocholic acidME510797--12.9484.31
Trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME510755--1.84132.14
Trimethylamine N-oxideTrimethylamine N-oxideME510740---76.15
TryptamineTryptamineME510768--6.67161.23
TryptophanTryptophanME510792--5.92205.1
UracilUracilME510791--1.37113.1


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
2-hydroxy-2-phenylpropanoic acid-ME510826--7.06165.05
2-Ketoglutaric acid2-Oxoglutaric acidME510814--2.27145.09
3-Hydroxyphenylpropionic acid3-(3-Hydroxyphenyl)propanoic acidME510827--7.05165.05
AllantoinAllantoinME510820--0.96157.03
Azelaic acidAzelaic acidME510818--9.62187.1
CitrateCitric acidME510807--1.51191.11
Deoxycholic acidDeoxycholic acidME510815--12.47391.3
D-FructoseFructoseME510823--2.35179.05
Docosahexaenoic acidDocosahexaenoic acidME510828--14.27327.23
GlucoseGlucoseME510825--1.92179.05
Indoxyl sulfateIndoxyl sulfateME510821--7.66212
Isocitric acidIsocitric acidME510808--1.43191.02
L-LactateLactic acidME510812--1.4389.02
Malic acidMalic acidME510822--1.29133.01
Malonic acidMalonic acidME510817--0.85103
N-Acetyl-L-tryptophanN-Acetyl-tryptophanME510819--10.29245.09
Oxalic acidOxalic acidME510816--1.3889
P-Coumaric acidcis-p-Coumaric acidME510810--8.92163.04
Phenyllactic acidPhenyllactic acidME510829--8.55165.05
PyruvatePyruvic acidME510813--2.3387.01
Succinic acidSuccinic acidME510824--2.94117.02
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME510809--11.92498.29
Taurodeoxycholic acidTaurodeoxycholic acidME510811--13.12498.29


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