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


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