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Analysis: UPLC UNSPECIFIED ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
OrnithineOrnithineME5580666262C000770.791133.1
L-histidineHistidineME5580646274C001350.819156.1
CarnosineCarnosineME558071439224C003860.823227.1
L-lysineLysineME5580635962C000470.823147.1
AnserineAnserineME558070112072C012620.828241.1
L-arginineArginineME5580656322C000620.849175.1
KetoleucineKetoleucineME55812370C0023310.014131.1
Phenylpyruvic acidPhenylpyruvic acidME558125997C0016610.03165
Ursodeoxycholic acidUrsodeoxycholic acidME55820531401C0788010.061391.3
Bhyodeoxycholic acidIsohyodeoxycholic acidME5582049963687-10.2391.3
Hyodeoxycholic acidHyodeoxycholic acidME5582069963687NA10.2391.3
Cholic acidCholic acidME558208221493C0069510.291407.3
Taurolithocholic acidTaurolithocholic acidME55820253477716C0259210.3482.3
7ketolca-ME55824853477693-10.352389.3
Nonanoic acidPelargonic acidME5582568158C0160110.555157.1
Glycolithocholic acidGlycolithocholic acidME55821772222C1130110.62512.3
Glycochenodeoxycholic acidGlycochenodeoxycholic acidME55821212544C0546610.626448.3
TrehaloseTrehaloseME5582577427C0108310.626341.1
BenzamideBenzamideME5582522331C0981510.65122.1
Nordca23-Nordeoxycholic acidME558246193905-10.74377.5
Glycodeoxycholic acidGlycodeoxycholic acidME55821322833539C0546410.854448.3
Chenodeoxycholic acidChenodeoxycholic acidME55824910133C0252810.969391.3
Decanoic acidCapric acidME5582102969C0157111.019171.1
Deoxycholic acidDeoxycholic acidME558261222528C0448311.143391.3
Isolithocholic acidIsolithocholic acidME558211164853C1765811.248375.3
LinoleylcarnitineCAR 18:2ME5582416450015NA11.44424.3
Ricinoleic acidRicinoleic acidME5582155282942C0836511.49297.3
Lithocholic acidLithocholic acidME5582169903C0399011.638375.3
PalmitoylcarnitineCAR 16:0ME55823911953816C0299011.66400.3
StearylcarnitineCAR 18:0ME55824252922056NA11.71428.4
Oleylcarnitine c18:1CAR 18:1ME55824046907933NA11.76426.4
Tridecanoic acidTridecylic acidME55821412530C1707612.034213.2
9-pentadecenoic acid-ME5582196365140-12.148239.2
Alpha-linolenic acidalpha-Linolenic acidME5582235280934C0642712.197277.2
Eicosapentaenoic acid epaEPAME558225446284C0642812.2301.2
Myristic acidMyristic acidME55821811005C0642412.349227.2
Docosahexaenoic acid dhaDHAME558228445580C0642912.381327.2
Palmitoleic acidPalmitoleic acidME558221445638C0836212.451253.2
Arachidonic acidArachidonic acidME558226444899C0021912.511303.2
Linoleic acidLinoleic acidME5582245280450C0159512.589279.2
Docosapentaenoic acid dpaDPAME5582295497182C1651312.6329.3
Pentadecanoic acidPentadecylic acidME55822013849C1653712.669241.2
8,11,14-eicosatrienoic acidDihomo-gamma-linolenic acidME5582275280581C0324212.729305.3
Docosapentaenoic acid 22n-6Docosapentaenoic acid (22n-6)ME5582306441454NA12.748329.3
10-trans-heptadecenoic acid-ME5582225312434-12.829267.4
Adrenic acidAdrenic acidME5582315497181C1652712.921331.3
Palmitic acidPalmitic acidME558258985C0024912.98255.2
Oleic acidOleic acidME558234445639C0071213.054281.3
Petroselinic acid6-Octadecylenic acidME55823511634C0836313.157281.3
Nonadeca-10z-enoic acidNonadeca-10Z-enoic acidME5582365312513C0017413.323295.3
Stearic acidStearic acidME5582595281C0153013.599283.3
GlycineGlycineME558128750C000371.4176
L-serineSerineME5580775951C000651.433106
L-glutamineGlutamineME5580675961C000641.524147.1
SarcosineSarcosineME5580721088C002131.55590
Beta-alaninebeta-AlanineME558073239C000991.64890
Guanidoacetic acidGuanidoacetic acidME558129763C005811.656116.1
DimethylglycineDimethylglycineME558075673C010261.679104.1
CarnitineCarnitineME55823710917C003181.688162.1
L-alanineAlanineME5580745950C000411.70190
Methionine sulfoxideMethionine sulfoxideME558243158980C029891.71164
CitrullineCitrullineME5581309750C003271.723176.1
Gamma-aminobutyric acidgamma-Aminobutyric acidME558076119C003341.767104.1
L-threonineThreonineME5580786288C001881.822120.1
D-gluconolactoneGluconolactoneME5581317027C001981.886177
CreatineCreatineME558079586C003001.97132.1
Threonic acidThreonic acidME5580805460407C016202.049137
Erythronic acidErythronic acidME5581382781043NA2.05135
N-acetylneuraminic acidN-Acetylneuraminic acidME558142445063C002702.237308.1
L-alpha-aminobutyric acid2S-Aminobutyric acidME55813364956C051452.25104.1
L-homocitrullineHomocitrullineME55808365072C024272.272190.1
Adenosine monophosphateAMPME5580846083C000202.33348.1
Glyceric acidGlyceric acidME558134439194C002582.359105
L-prolineProlineME558135145742C001482.387116.1
L-cystineCystineME55806967678C004912.391241
N-acetylserineN-AcetylserineME55813965249NA2.659146.1
GlycylprolineGly-ProME5580823013625NA2.702173.1
Glycolic acidGlycolic acidME558132757C001602.71575
L-pipecolic acidPipecolic acidME558137439227C004082.74128.1
Shikimic acidShikimic acidME5581408742C004932.774173.1
N-acetylglutamineN-AcetylglutamineME558141182230NA2.792187.1
AcetylglycineN-AcetylglycineME55813610972NA2.849116
Hydroxypropionic acidHydroxypropionic acidME55808168152C010132.93391
MethylcysteineMethylcysteineME55808724417NA3.169136
Gallic acidGallic acidME558089370C014243.184171
3,4-dihydroxyhydrocinnamic acid3,4-Dihydroxyhydrocinnamic acidME558091348154C104473.264183.1
L-glutamic acidGlutamic acidME55806833032C000253.284148.1
L-valineValineME5581436287C001833.284116.1
D-maltose and alpha-lactose-ME558147-C00208/C002433.286341.1
Pyroglutamic acidPyroglutamic acidME5581447405C018793.286128
L-tyrosineTyrosineME5580906057C000823.358182.1
L-lactic acidLactic acidME558085107689C001863.36189
D-glucoseGlucoseME55814664689C002213.37179.1
5-aminolevulinic acid5-Amino-levulinic acidME558145137C004303.375130.1
L-asparagineAsparagineME5580926267C001523.409133.1
Acetic acidAcetic acidME558260176C000333.47659
3-hydroxybutyric acid3-Hydroxybutyric acidME55814892135C010893.575103
L-methionineMethionineME5581496137C000733.646150.1
Glutaconic acidGlutaconic acidME5581535280498C022143.776129
N-acetyl-d-glucosamineN-Acetyl-D-glucosamineME558160439174C001403.808220.1
D-fructoseFructoseME558159439709C023363.829179.1
D-xyloseXyloseME558156135191C001813.902149.1
Alpha-hydroxyisobutyric acid2-Hydroxyisobutyric acidME55815011671NA3.91103
Nicotinic acidNicotinic acidME558086938C002534.027124
2-phenylglycine2-PhenylglycineME5580883866-4.087152.1
L-isoleucineIsoleucineME5581546306C004074.154130.1
D-xyluloseL-RibuloseME55815712358757C003104.186149.1
RhamnoseRhamnoseME55815825310C005074.259163.1
3-hydroxyisovaleric acid3-Hydroxyisovaleric acidME55815269362NA4.293117.1
2-hydroxybutyric acid2-Hydroxybutyric acidME558151440864C059844.325103
L-leucineLeucineME5581556106C001234.328130.1
Propanoic acidPropionic acidME5581611032C001634.39873
3- 3-hydroxyphenyl -3-hydroxypropanoic acid3-(3-Hydroxyphenyl)-3-hydroxypropanoic acidME558163102959NA4.65181.1
Protocatechuic acidProtocatechuic acidME55809372C002304.655155
L-aspartic acidAspartic acidME5580955960C000494.659134
Hydroxyphenyllactic acidHydroxyphenyllactic acidME5580949378C036724.683183.1
Homovanillic acidHomovanillic acidME5581621738C055824.685181.1
L-phenylalaninePhenylalanineME5582506140C000794.75166.1
L-tryptophanTryptophanME5581666305C000784.93205.1
P-hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME558164127C006424.947151
3-aminosalicylic acid3-Aminosalicylic acidME55816568443-4.949152
MalonylcarnitineCAR DC3:0ME55823891825606NA4.978248.1
Glucaric acidGlucaric acidME55809633037C008185.004211
Tartaric acidTartaric acidME558172444305C008985.188149
But-2-enoic acidCrotonic acidME558097637090C017715.19187
4-hydroxybenzoic acid4-Hydroxybenzoic acidME558101135C001565.22139
Isobutyric acidIsobutyric acidME5581686590C026325.24587.1
2-hydroxy-3-methylbutyric acid2-Hydroxy-3-methylbutyric acidME55809999823NA5.338119.1
Methylmalonylcarnitine c4dcCAR DC3:0;2MeME558244-NA5.36262.1
Pyrrole-2-carboxylic acidPyrrole-2-carboxylic acidME55809812473C059425.393112
Butyric acidButyric acidME558167264C002465.43687.1
N-acetyl-l-aspartic acidN-Acetylaspartic acidME55810565065C010425.623176
Hippuric acidHippuric acidME558103464C015865.664180.1
L-malic acidMalic acidME558104222656C001495.693135
Picolinic acidPicolinic acidME5581001018C101645.753124
Ortho-hydroxyphenylacetic acid-ME55810211970C058525.819153
Mandelic acidMandelic acidME558169439616C019845.833151
Malonic acidMalonic acidME558170867C003835.942103
D-2-hydroxyglutaric acidD-2-Hydroxyglutaric acidME558127439391C026305.959149
Citramalic acidCitramalic acidME5582331081C008155.96147
Succinic acidSuccinic acidME5582321738118C000425.994117
Methylmalonic acidMethylmalonic acidME558126487C021705.997119
Coumaric acid and 4-hydroxycinnamic acid-ME558111-C05838/C008116.127165
Cis-aconitic acidcis-Aconitic acidME558183643757C004176.14173
Ethylmethylacetic acid-ME5581078314C183196.174101.1
Trans-aconitic acidAcetylcholineME558115444212C023416.235175
Glutaric acidGlutaric acidME558114743C004896.329133
Methylsuccinic acidMethylsuccinic acidME5581796950476NA6.342131
Benzoic acidBenzoic acidME558109243C001806.349123
Isovaleric acidIsovaleric acidME55817310430C082626.368101.1
Tauro-a-muricholic acid and tauro-b-muricholic aci...Tauromuricholic acidME558264--6.38514.3
Oxalic acidOxalic acidME558253971C002096.44589
Indole-3-methyl acetateIndole-3-methyl acetateME55810674706-6.463190.1
Adipic acidAdipic acidME558180196C061046.504145.1
Maleic acidMaleic acidME558177444266C013846.513115
2-methyl-4-pentenoic acid2-Methyl-4-pentenoic acidME558108549519-6.546115.1
Valeric acidValeric acidME5581747991C008036.6101.1
Fumaric acidFumaric acidME558113444972C001226.666117
Phthalic acidPhthalic acidME5581821017C016066.676165
Phenyllactic acidPhenyllactic acidME5581763848NA6.703165.1
Indoleacetic acidIndoleacetic acidME558112802C009546.725176.1
Methylglutaric acidMethylglutaric acidME55818112284NA6.737145.1
N-methylnicotinamideN-MethylnicotinamideME55817564950NA6.774135.1
Phenylacetic acidPhenylacetic acidME558110999C070866.774137.1
Taurohyocholic acidTaurohyocholic acidME558265131750644C155166.78514.3
2,2-dimethyladipic acid-ME558247--6.84173.1
Citraconic acidCitraconic acidME558178643798C022266.849129
Pimelic acidPimelic acidME558184385C026566.852159.1
N-acetyltryptophanN-Acetyl-tryptophanME558251700653-6.867247.1
3-methyladipic acid3-Methyladipic acidME5581856999745NA7.002159.1
3-indolepropionic acid3-Indolepropionic acidME5581183744NA7.264190.1
Suberic acidSuberic acidME55825510457C082787.272173.1
Isocitric acidIsocitric acidME5581911198C003117.274191
Tauroursodeoxycholic acidTauroursodeoxycholic acidME55818812443252NA7.28498.3
Taurohyodeoxycholic acidTaurohyodeoxycholic acidME558262119046NA7.38498.7
Citric acidCitric acidME558190311C001587.579191
2-phenylpropionate2-PhenylpropanoateME55811610296NA7.583151.1
Hydrocinnamic acidHydrocinnamic acidME558117107C056297.585151.1
Isocaproic acidIsocaproic acidME55818612587NA7.592115.1
Taurocholic acidTaurocholic acidME5581896675C051227.61514.3
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME55825410267C053787.677339
Caproic acidCaproic acidME5581878892C015857.764115.1
Azelaic acidAzelaic acidME5581202266C082617.773189.1
Sebacic acidSebacic acidME5581215192C082778.336203.1
Pyruvic acidPyruvic acidME5581931060C000228.36887
4-hydroxyphenylpyruvic acid4-Hydroxyphenylpyruvic acidME558119979C011798.689181
Taurochenodeoxycholic acidTaurochenodeoxycholic acidME558195387316C054658.8498.3
Alpha-n-phenylacetyl-l-glutaminealpha-N-PhenylacetylglutamineME55817192258C041488.802265.1
Heptanoic acidHeptylic acidME5581928094C177148.92129.1
7-dhca7-Ketodeoxycholic acidME558196188292-9.059405.3
Glycohyocholic acidGlycohyocholic acidME55826371361462NA9.149464.6
Taurodeoxycholic acidTaurodeoxycholic acidME5581942733768C054639.16498.3
A-muricholic acid and b-muricholic acidMuricholic acidME5581985283852C176479.22407.3
Alpha-ketoisovaleric acidKetoisovaleric acidME55812249C001419.35117
Glycoursodeoxycholic acidGlycoursodeoxycholic acidME55820012310288NA9.453448.3
Oxoglutaric acid2-Oxoglutaric acidME55819951C000269.469145
NorcaNorcholic acidME558245158738-9.49393.5
Muro-cholic acidMurideoxycholic acidME5582035283821C155159.74391.3
Glycocholic acidGlycocholic acidME55820910140C019219.825464.3
Hyocholic acidHyocholic acidME558207131750324-9.825407.3
W-muricholic acidomega-Muricholic acidME558266131750324-9.825407.3
Octanoic acidCaprylic acidME558201379C064239.883143.1
3-methyl-2-oxovaleric acid3-Methyl-2-oxovaleric acidME55812447C006719.915131.1
3-dhca3-Dehydrocholic acidME5581975283956-9.979405.3


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