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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
IsoleucineIsoleucineME743623--2.26132.18
NormetanephrineNormetanephrineME743624--1.03184.1
L-KynurenineKynurenineME743625--4.03209.22
Nicotinic acidNicotinic acidME743626--2.56124.12
N-Acetyl-L-methionineN-AcetylmethionineME743627--5.89192.26
Trimethylamine N-oxideTrimethylamine N-oxideME743628--0.8676.15
5-Methylcytidine5-MethylcytidineME743629--1.04258.25
Dimethyl 3,4-furandicarboxylate-ME743630--10.55185.16
Guanidineacetic acidGuanidoacetic acidME743631--1.03118.12
L-Cysteic acidCysteic acidME743632--1.24170.17
PyridoxalPyridoxalME743633--1.04168.13
L-ProlineProlineME743634--0.91116.14
L-HistidineHistidineME743635--0.81156.16
L-MethionineMethionineME743636--1.04150.22
L-LeucineLeucineME743637--2.26132.18
L-ThreonineThreonineME743638--0.84120.13
L-PhenylalaninePhenylalanineME743639--4.23166.2
L-GlutamateGlutamic acidME743640--0.84148.06
L-Aspartic acidAspartic acidME743641--0.91134.11
L-ValineValineME743642--1.03118.09
Hippuric acidHippuric acidME743643--6.75180.16
6-Aminocaproic acid6-Aminocaproic acidME743644--0.44132.11
CholesterolCholesterolME743645--12.61387.3
Beta-SitosterolSitosterolME743646--12.95415.72
Trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME743647--1.04132.14
GlycineGlycineME743648--0.8576.04
Indole-3-propionic acid3-Indolepropionic acidME743649--11.09190.22
SarcosineSarcosineME743650--0.8390.06
Glycodeoxycholic acidGlycodeoxycholic acidME743651--12.68450.32
DopamineDopamineME743652--1.04154.15
Betaine aldehydeBetaine aldehydeME743653--0.85102.2
Isonicotinic acidIsonicotinic acidME743654--1.03124.12
2-Aminoimidazole-ME743655--1.0384.06
AcetylcholineAcetylcholineME743656--0.91147.13
L-NorleucineNorleucineME743657--2.27132.1
L-CitrullineCitrullineME743658--0.84176.2
L-AsparagineAsparagineME743659--0.96133.06
Reduced glutathioneGlutathioneME743660--1.03308.09
RoxithromycinRoxithromycinME743661--11.92837.5
Cytidine monophosphateCMPME743662--0.94324.21
BiotinBiotinME743663--8.91245.32
AdenosineAdenosineME743664--4.2268.25
L-HomocysteineHomocysteineME743665--1136.05
Inosine-5'-monophosphateIMPME743666--1.03349.06
TrimethoprimTrimethoprimME743667--7291.3
CytidineCytidineME743668--1.03244.23
N-AcetylglutamineN-AcetylglutamineME743669--1.04189.19
BetaineBetaineME743670--0.86118.16
Pyridoxal 5'-phosphatePyridoxal 5'-phosphateME743671--1.03248.15
Indole-3-acetic acidIndoleacetic acidME743672--9.74176.1
HistamineHistamineME743673--0.69112.09
L-ArginineArginineME743674--0.97175.21
L-LysineLysineME743675--0.83147.2
PutrescinePutrescineME743676--0.6989.08
SerotoninSerotoninME743677--3.71177.19
N-ethylmaleimideN-EthylmaleimideME743678--6.1126.1
L-Carnitine hydrochlorideCarnitineME743679--0.86162.1
CreatinineCreatinineME743680--0.87114.07
5-aminosalicylic acid-ME743681--1.04154.15
HexanoylcarnitineCAR 6:0ME743682--8.42260.1
Palmitoyl-l-carnitineCAR 16:0ME743683--13.09400.34
3-Guanidinopropionic acid 3-Guanidinopropanoic acidME743684--1.04132.14
N-AcetylornithineN-AcetylornithineME743685--0.96175.21
DaidzeinDaidzeinME743686--12.12255.07
L-CarnosineCarnosineME743687--1.13227.24
AcetylcarnitineCAR 2:0ME743688--1.04204.21
Adenosine 5'-monophosphateAMPME743689--1.03348.07
SphinganineSphinganineME743690--12.83302.52
TaurineTaurineME743691--0.84126.16
Oxidized glutathioneOxidized glutathioneME743692--1.03613.2
3-Isobutyl-1-methylxanthine-ME743693--9.08223.25
Salicylic acidSalicylic acidME743694--9.65139.04
CholineCholineME743695--0.83105.1
CreatineCreatineME743696--0.9132.08
HypoxanthineHypoxanthineME743697--1.03137
SpermidineSpermidineME743698--0.68146.17
InosineInosineME743699--3.04269.09
Ethyl 4-hydroxybenzoate-ME743700--12.54167.18
CytosineCytosineME743701--1.04112.05
GlucosamineGlucosamineME743702--1.91180.09
AgmatineAgmatineME743703--0.12131.1
Guanosine 5'-monophosphateGMPME743704--1.03364.07
AlanineAlanineME743705--0.8390.1
UracilUracilME743706--1.76113.1
TryptophanTryptophanME743707--5.67205.1
AdenineAdenineME743708--1.04136.1
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME743709--0.83168.99
Dehydrocholic acidDehydrocholic acidME743710--11.96403.25
Taurolithocholic acidTaurolithocholic acidME743711--14.23484.31
Taurohyodeoxycholic acidTaurohyodeoxycholic acidME743712--12.25500.31
5-Dodecenoic acid5-Dodecenoic acidME743713--13.03199.17
Arachidonic acidArachidonic acidME743714--13305.25
Decanoic acidCapric acidME743715--1.25173.16
Pentadecanoic acidPentadecylic acidME743716--12.45243.23
Stearic acidStearic acidME743717--12.23285.28
Salicyluric acidSalicyluric acidME743718--8.07196.06
Aminoadipic acidAminoadipic acidME743719--0.92162.08
NorvalineNorvalineME743720--1.03118.09
Pyroglutamic acidPyroglutamic acidME743721--1.03130.05
Pipecolic acidPipecolic acidME743722--1.03130.09
L-GlutamineGlutamineME743723--0.83147.08
L-OrnithineOrnithineME743724--1.04133.1


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
CitrateCitric acidME743725--1.05191.11
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME743726--12.12498.29
Glycocholic acidGlycocholic acidME743727--12.04464.3
Taurodeoxycholic acidTaurodeoxycholic acidME743728--12.12498.29
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME743729--12.56448.3
Cholic acidCholic acidME743730--12.54407.3
L-LactateLactic acidME743731--1.0489.02
PyruvatePyruvic acidME743732--1.0387.01
2-Ketoglutaric acid2-Oxoglutaric acidME743733--1.03145.09
Deoxycholic acidDeoxycholic acidME743734--13.3391.3
Itaconic acidItaconic acidME743735--6.02129
Oxalic acidOxalic acidME743736--1.0489
Malonic acidMalonic acidME743737--2.11103
Azelaic acidAzelaic acidME743738--9.44187.1
Lithocholic acidLithocholic acidME743739--12.88375.3
Sebacic acidSebacic acidME743740--10.82201.1
Isocitric acidIsocitric acidME743741--1.04191.02
Indoxyl sulfateIndoxyl sulfateME743742--6.38212
Malic acidMalic acidME743743--1.03133.01
D-FructoseFructoseME743744--1.04179.05
Succinic acidSuccinic acidME743745--1.04117.02
Gluconic acidGluconic acidME743746--0.85195.05
GlucoseGlucoseME743747--1.04179.05
2-hydroxy-2-phenylpropanoic acid-ME743748--7.09165.05
p-Hydroxyphenylpropionic acid-ME743749--6.91165.05
3-Hydroxyphenylpropionic acid3-(3-Hydroxyphenyl)propanoic acidME743750--7.1165.05
Oxaloacetic acidOxaloacetic acidME743751--0.67131
Docosahexaenoic acidDocosahexaenoic acidME743752--14.76327.23
Phenyllactic acidPhenyllactic acidME743753--8.21165.05


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