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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
10-Hydroxydecanoate10-Hydroxydecanoic acidME319106--4.84169.1222
2,3-Dihydroxybenzoate2-Pyrocatechuic acidME319081--1.68153.01858
2-Hydroxybutyrate2-Hydroxybutyric acidME319054--0.65103.03948
2-Hydroxyphenylacetate / P-Hydroxyphenylacetate-ME319071--1.27151.03948
2-Methylglutarate2-Methylglutaric acidME319062--0.89145.05018
2-Methylmaleate / Itaconate-ME319050--0.64129.01868
2OH-MBP (Mono(2-hydroxy-isobutyl)phthalate) / 3OH-...-ME319093--3.69219.0654
2-Undecanone2-UndecanoneME319115--5.7215.1646
3-(2-Hydroxyphenyl)Propanoate3-(2-Hydroxyphenyl)propanoic acidME319089--3.49211.0606
3,4-Dihydrox benzoic acid-ME319057--0.76153.01888
3-hydroxyanthranilic acid3-Hydroxyanthranilic acidME319061--0.84152.03578
3-Hydroxybenzoate3-Hydroxybenzoic acidME319083--1.85137.02358
3-Hydroxyphenylacetate3-Hydroxyphenylacetic acidME319080--1.57151.03928
3-Methoxy-4-HydroxymandelateVanillylmandelic acidME319051--0.65197.04678
3-Methoxytyramine3-MethoxytyramineME319123--6.57194.0817
3-Methyl-2-Oxindole3-MethyloxindoleME319065--0.98146.06028
3-Methyl-2-Oxovalerate3-Methyl-2-oxovaleric acidME319076--1.3175.0606
4-Hydroxybenzoate4-Hydroxybenzoic acidME319075--1.3137.02358
4-methylcatechol4-MethylcatecholME319055--0.65151.0393
4-Quinolinecarboxylate4-Quinolinecarboxylic acidME319052--0.65218.0478
5-Hydroxyindoleacetate5-Hydroxyindoleacetic acidME319066--0.98190.05048
6-CarboxyhexanoatePimelic acidME319079--1.56159.06578
Adipate / 3-Methylglutarate-ME319059--0.82145.05008
Anthranilate / 4-Aminobenzoate-ME319086--3.13164.0347
ArachidateArachidic acidME319140--11.13311.29458
Arachidonic AcidArachidonic acidME319134--9.66303.23148
AzelateAzelaic acidME319100--4.17187.09718
Bisphenol S4,4'-SulfonyldiphenolME319095--3.78249.02208
Butyl ParabenButylparabenME319117--5.75193.08628
CaprylateCaprylic acidME319101--4.17125.0961
CholateCholic acidME319120--6.14407.27898
Cholesterol SulfateCholesterol sulfateME319136--9.85465.30298
CortisolCortisolME319104--4.51407.2003
CortisoneCortisoneME319103--4.39387.1733
cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl)...-ME319116--5.7381.1546
cx-MiNP (MCOP) (Mono(2,6-dimethyl-6-carboxyhexyl) ...-ME319109--5.29367.1391
Dehydroepiandrosterone SulfateDehydroepiandrosterone sulfateME319107--4.88367.15938
Dodecanedioic acidDodecanedioic acidME319113--5.59229.14398
EicosapentaenoateEicosapentaenoic acidME319131--9.22301.21618
EstriolEstriolME319102--4.21269.1499
Ethyl glucuronideEthyl glucuronideME319047--0.43221.06728
EthylmalonateEthylmalonic acidME319058--0.81131.03418
Ethyl sulfate-ME319045--0.42124.99238
Ferulatetrans-Ferulic acidME319087--3.21193.04988
GlycocholateGlycocholic acidME319112--5.54464.29968
Glycolithocholic acidGlycolithocholic acidME319124--6.96432.31058
GuaiacolGuaiacolME319072--1.27151.0395
Heptadecanoate / Hexadecanol-ME319138--10.18269.2478
HippurateHippuric acidME319069--1.25178.05068
HomogentisateHomogentisic acidME319053--0.65167.03478
HomovanillateHomovanillic acidME319078--1.52181.04998
Hydroxyphenyllactate/ Phenylacetate-ME319063--0.92181.0501
Indole-3-AcetateIndoleacetic acidME319092--3.65174.05578
Indole-3-Carboxylic acidIndole-3-carboxylic acidME319091--3.62160.03978
Indoxyl SulfateIndoxyl sulfateME319064--0.92212.00208
KynurenateKynurenic acidME319068--1.07188.03488
LaurateLauric acidME319127--8.21199.16978
LinoleateLinoleic acidME319133--9.56279.23208
LysoPC(16:0)LPC 16:0ME319126--8540.3281
LysoPC(18:0)LPC 18:0ME319128--8.72568.3596
MaleateMaleic acidME319048--0.43142.9985
MandelateMandelic acidME319073--1.27151.03948
MBP (Mono-n-butyl phthalate) / MiBP (Mono-isobutyl...MonobutylphthalateME319110--5.3221.08088
m-Coumaric acidtrans-m-Coumaric acidME319090--3.54163.03918
MECPP (Mono-(2-ethyl-5-carboxypentyl) phthalate)Mono-(2-ethyl-5-carboxypentyl) phthalateME319108--5.08353.1247
MEHP (Mono-2-ethylhexyl phthalate)Monoethylhexyl phthalic acidME319125--7.16277.15378
MEP (Mono-ethyl phthalate)Monoethyl phthalateME319098--4.03193.04988
Methyl ParabenMethylparabenME319094--3.78151.03928
MyristateMyristic acidME319129--9.05227.20098
N-Acety-L-LeucineN-AcetylleucineME319084--2.79172.09728
N-Acetylphenylalanine / Indole-3-Ethanol-ME319085--3.03206.0817
OleamideOleamideME319130--9.15308.2558
Oleate / Elaidate / Petroselinate-ME319137--10.01281.24778
Omega-Hydroxydodecanoate12-Hydroxy lauric acidME319114--5.7197.154
OxoadipateOxoadipic acidME319046--0.43205.0347
Oxoglutarate2-Oxoglutaric acidME319049--0.46191.0198
PalmitatePalmitic acidME319135--9.82255.23238
Palmitoleic acidPalmitoleic acidME319132--9.36253.21658
Perfluorooctanoic acidPerfluorooctanoic acidME319119--6.13412.97018
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME319074--1.27263.10348
Phenylglyoxylic acid / 2-Hydroxy-4-(Methylthio)But...-ME319060--0.82149.02518
Phthalic acidPhthalic acidME319077--1.41165.01828
Pregnenolone SulfatePregnenolone sulfateME319111--5.46377.1831
RiboflavinRiboflavinME319082--1.84375.12968
RosmarinateRosmarinic acidME319096--3.89387.0716
SalicylateSalicylic acidME319097--3.94137.02368
SalsolinolSalsolinolME319122--6.4224.0923
Sebacic acidSebacic acidME319105--4.73201.11268
SorbateSorbic acidME319070--1.2693.0338
Stearic acidStearic acidME319139--10.51283.26358
SuberateSuberic acidME319088--3.34173.08128
Taurodeoxycholic acidTaurodeoxycholic acidME319118--5.81498.28728
Trans-ResveratrolResveratrolME319099--4.07227.07158
trans,trans -Muconic acidtrans-trans-Muconic acidME319056--0.65141.01868
Ursodeoxycholic acidUrsodeoxycholic acidME319121--6.14391.28368
XanthurenateXanthurenic acidME319067--0.98204.02968


Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
1-Aminocyclopropanecarboxylate1-Aminocyclopropanecarboxylic acidME319298--8.49102.0548
1-Methyladenosine1-MethyladenosineME319301--8.59282.119
1-Methyl-L-Histidine1-MethylhistidineME319334--12.37170.0926
1-Methyluric Acid1-Methyluric acidME319210--4.83183.0511
2-Aminoisobutyrate / Gamma-aminobutyrate-ME319284--7.96104.071
2-Aminophenol2-AminophenolME319224--5.92110.0601
2-Aminothiazoline-4-carboxylic acid2-Aminothiazoline-4-carboxylic acidME319283--7.95147.022
2-Deoxy-D-Glucose2-Deoxy-glucoseME319241--6.8165.0761
2-Hydroxypyridine2-HydroxypyridineME319185--2.0496.0443
3-(2-Hydroxyphenyl)Propanoate3-(2-Hydroxyphenyl)propanoic acidME319142--0.79149.0599
3-(4-Hydroxyphenyl)Pyruvate/ Caffeate-ME319145--0.81163.0388
3-Amino-4-Hydroxybenzoate / 3-Amino-5-Hydroxybenzo...-ME319213--5.19154.0499
3-Hydroxy-3-Methylglutaryl-Coa3-Hydroxy-3-methylglutaryl-CoAME319333--12.23934.1468
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME319177--1.57154.0496
3-hydroxyfluorene3-HydroxyfluoreneME319146--0.89183.0781
3-Methoxytyramine3-MethoxytyramineME319251--6.96168.1006
3-Methoxytyrosine3-MethoxytyrosineME319257--7.19212.0934
3-Nitro-L-TyrosineNitrotyrosineME319219--5.78209.0556
4-Acetamidobutanoate4-Acetamidobutanoic acidME319179--1.63146.0811
4-Guanidinobutanoate4-Guanidinobutanoic acidME319275--7.64146.0922
4-Hydroxy-4-(3-pyridyl) butanoic acid/L-Tyrosine-ME319266--7.5182.0815
4-Hydroxybenzaldehyde4-HydroxybenzaldehydeME319159--1.25105.0366
4-Hydroxybenzoate4-Hydroxybenzoic acidME319157--1.23121.0284
4-ImidazoleacetateImidazoleacetic acidME319277--7.79127.05
4-Pyridoxic acid4-Pyridoxic acidME319202--4.16206.0449
5-aminolevulinic acid5-Amino-levulinic acidME319309--8.82132.668
5'-Deoxyadenosine5'-DeoxyadenosineME319221--5.79274.0924
5-Hydroxyindole-3-Acetic Acid5-Hydroxyindoleacetic acidME319195--3.47192.0649
5-Hydroxylysine5-HydroxylysineME319338--13.14163.1062
5-Methylcytosine5-MethylcytosineME319318--8.98126.0686
6-Hydroxydopamine6-HydroxydopamineME319325--9.72152.0719
7-Methylguanine7-MethylguanineME319256--7.18166.0726
AcetaminophenAcetaminophenME319171--1.43152.0706
AdenineAdenineME319260--7.39136.0618
AdenosineAdenosineME319236--6.66268.1043
Adrenaline(Epinephrine)-ME319308--8.81188.068
AllantoinAllantoinME319228--6.22159.0512
AminoadipateAminoadipic acidME319287--8.06162.0759
AminocaproateAminocaproic acidME319265--7.49136.0753
Aminoisobutanoate3-Aminoisobutanoic acidME319290--8.21104.0706
AnserineAnserineME319340--13.47241.1295
Anthranilate / 4-Aminobenzoate-ME319175--1.54138.0554 / 120.0444
AsparagineAsparagineME319317--8.97133.061
AspartateAspartic acidME319300--8.5134.0447
Asymmetrical dimethylarginineDimethylarginineME319331--12.01203.1503
Beta-Alaninebeta-AlanineME319315--8.9590.0552
Beta-alanine methyl ester/Dimethylglycine-ME319274--7.6104.0708
Betaine/ L-Valine/ Norvaline-ME319254--7.13118.0864
BiopterinBiopterinME319232--6.39238.0938
CadaverineCadaverineME319342--15.73103.1235
CaffeineCaffeineME319151--1.08195.0874
CarnitineCarnitineME319296--8.44144.1014
CarnosineCarnosineME319341--13.57227.1165
cis-4-hydroxy-D-prolinecis-4-Hydroxy-D-prolineME319295--8.43132.0669
CitrullineCitrullineME319314--8.91176.1025
CortisolCortisolME319156--1.22363.2189
CortisoneCortisoneME319147--0.93343.1884
CotinineCotinineME319215--5.29177.1022
Cotinine N-oxideCotinine N-oxideME319211--5.07193.0969
CreatineCreatineME319286--8.05132.0762
CreatinineCreatinineME319289--8.2114.066
Cyclic AMP3',5' cyclic AMPME319271--7.52330.0602
Cyclic GMP3',5' cyclic GMPME319245--6.84346.0546
CystathionineCystathionineME319328--10.86223.075
CytidineCytidineME319323--9.43244.0929
Cytidine 2',3'-Cyclic Phosphate2',3' cyclic CMPME319304--8.78306.0485
Cytidine MonophosphateCMPME319305--8.78306.0487
CytosineCytosineME319320--9.02112.0504
D-AlanineD-AlanineME319292--8.3890.055
DeoxyadenosineDeoxyadenosineME319238--6.67274.0925
DeoxycytidineDeoxycytidineME319310--8.84228.0989
DeoxyuridineDeoxyuridineME319194--3.22211.0713
D-GlucuronolactoneGlucuronolactoneME319208--4.81159.0277
DiethanolamineDiethanolamineME319321--9.32106.0861
Dihydrobiopterin4a-Carbinolamine tetrahydrobiopterinME319239--6.77240.1095
DihydrouracilDihydrouracilME319180--1.69115.0503
DimethylglycineDimethylglycineME319273--7.58104.0708
D/L Galactosamine / D-Mannosamine-ME319329--10.96180.0877 / 162.076
D/L GlucosamineGlucosamineME319330--11.18180.0875
D/L N-Acetylglucosamine / D/L N-Acetylgalactosamin...-ME319225--5.95222.0976
DopamineDopamineME319231--6.34154.0875
EctoineEctoineME319262--7.43125.0716
Ferulatetrans-Ferulic acidME319144--0.8177.0545
GalactitolGalactitolME319242--6.8183.0863
GluconateGluconic acidME319244--6.83179.0542
GlucosaminateGlucosaminic acidME319324--9.55196.0834
GlucoseGlucoseME319249--6.92163.0591
Glucuronate / Galacturonate-ME319253--7.06177.0393
GlutamineGlutamineME319306--8.78147.0762
GlutarylcarnitineCAR DC5:0ME319220--5.78276.1444
GlycineGlycineME319312--8.976.0395
GlycochenodeoxycholateGlycochenodeoxycholic acidME319160--1.25432.3106
GlycocholateGlycocholic acidME319191--2.67466.316
GuanidinoacetateGuanidoacetic acidME319311--8.84118.0611
GuanidinosuccinateGuanidinosuccinic acidME319313--8.9176.0666
GuanineGuanineME319261--7.39152.0566
GuanosineGuanosineME319235--6.47284.0991
HippurateHippuric acidME319161--1.25180.0658
HistamineHistamineME319343--15.85112.0865
HydroxykynurenineHydroxykynurenineME319259--7.33225.0872
HypotaurineHypotaurineME319288--8.1110.0268
HypoxanthineHypoxanthineME319209--4.82137.0456
Indole-3-Acetamide1H-Indole-3-acetamideME319165--1.37175.0873
Indole-3-AcetateIndoleacetic acidME319153--1.14176.0713
Indole-3-EthanolTryptophanolME319222--5.9144.0806
InosineInosineME319216--5.45269.0882
Kynurenic acidKynurenic acidME319192--2.9190.0498
KynurenineKynurenineME319229--6.3209.0922
LactoseLactoseME319281--7.87343.1237
L-AlanineAlanineME319285--7.9990.0551
L-ArginineArginineME319335--12.83175.1185
L-Aspartic AcidAspartic acidME319316--8.96134.0447
LauroylcarnitineCAR 12:0ME319182--1.95366.2628
L-CysteineCysteineME319280--7.86122.027
L-CystineCystineME319327--10.61241.0311
L-Glutamic Acid/ N-Methyl-D-aspartic acid-ME319293--8.38148.0602
L-HistidineHistidineME319332--12.2156.0765
L-IsoleucineIsoleucineME319233--6.43132.1016
L-LeucineLeucineME319230--6.3132.1019
L-LysineLysineME319337--12.92147.1127
L-MethionineMethionineME319248--6.87150.0591
L-PhenylalaninePhenylalanineME319227--6.18166.0874
L-ProlineProlineME319267--7.5116.0709
L-SerineSerineME319319--8.98106.0498
L-Threonine / Homoserine/ Allothreonine-ME319299--8.49120.0652
L-TyrosineTyrosineME319268--7.5182.0816
LumichromeLumichromeME319163--1.26243.0869
Mandelic acidMandelic acidME319158--1.23135.0441
Methyl 4-AminobutyrateMethyl 4-aminobutanoateME319246--6.84118.0858
MethylguanidineMethylguanidineME319278--7.874.0714
MethylpicolinateMethyl picolinateME319148--0.99138.0548
MethylthioadenosineMethylthioadenosineME319214--5.22280.0866
Methyl VanillateMethyl vanillateME319269--7.5165.0545
MevalolactoneMevalolactoneME319149--1.01113.0598
mono (5-carboxy-2-ethylpentyl) phthalate (DEHP)-ME319141--0.78391.2843
mono-n-butylphthalate (BzBP, DnBP)MonobutylphthalateME319143--0.79223.0966
N-AcetylalanineN-AcetylalanineME319178--1.57154.0497
N-AcetylasparagineN-AcetylasparagineME319205--4.55175.0713
N-AcetylaspartateN-Acetylaspartic acidME319200--4.09176.0553
N-AcetylcysteineN-AcetylcysteineME319172--1.48164.0378
N-AcetylglutamateN-Acetylglutamic acidME319196--3.78190.0711
N-AcetylglycineN-AcetylglycineME319187--2.15118.0497
N-AcetylmethionineN-AcetylmethionineME319154--1.15192.069
N-AcetylneuraminateN-Acetylneuraminic acidME319237--6.66310.1133
N-AcetylphenylalanineN-AcetylphenylalanineME319150--1.05208.1
N-AcetylprolineN-Acetyl-prolineME319169--1.42180.0656
N-AcetylputrescineN-AcetylputrescineME319307--8.8131.1178
N-Acetyl-S-(2-cyanoethyl)-L-cysteineN-Acetyl-S-(2-cyanoethyl)-cysteineME319164--1.28217.0648
N-Acetyl-S- (3-hydroxypropyl)-L-cysteineN-Acetyl-S-(3-hydroxypropyl)-cysteineME319183--1.95222.0803
N-Acetyl-S-(4-hydroxy-2-buten-1-yl)-L-cysteineN-Acetyl-S-(4-hydroxy-2-buten-1-yl)-cysteineME319176--1.54234.0805
N-AcetylserineN-AcetylserineME319197--3.78130.0501
N-Acetyl-S-(N-methylcarbamoyl)-L-cysteineN-Acetyl-S-(N-methylcarbamoyl)-cysteineME319181--1.77221.0606
N-AcetyltryptophanN-Acetyl-tryptophanME319173--1.49247.1075
N-Alpha-AcetyllysineN(2)-AcetyllysineME319302--8.69189.1233
N-Formyl-L-MethionineN-FormylmethionineME319166--1.37178.0535
NicotinamideNiacinamideME319193--3.12123.0545
nicotine-1-N-oxide-ME319322--9.35179.1177
N-MethylglutamateN-Methyl-glutamic acidME319270--7.51162.076
N-MethyltryptamineN-MethyltryptamineME319212--5.11175.1268
N,N,N-TrimethyllysineN-6-TrimethyllysineME319339--13.24189.1597
NorleucineNorleucineME319234--6.44132.1017
OctopamineOctopamineME319297--8.48154.0865
OrnithineOrnithineME319336--12.9133.0975
O-Succinyl-Homoserineo-SuccinylhomoserineME319263--7.44224.0582
PalmitoylcarnitineCAR 16:0ME319186--2.07400.3419
PantothenatePantothenic acidME319184--1.98220.1181
Paraxanthine/ Theobromine /Theophylline-ME319168--1.4181.0721
Perfluoro-n-pentanoic acidPerfluoropentanoic acidME319167--1.38264.9916
PhenolPhenolME319162--1.2577.0388
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME319188--2.29265.119
Phenylethanolamine2-HydroxyphenethylamineME319247--6.86138.0894
PhenylglycinePhenylglycineME319243--6.82152.071
phthalic acidPhthalic acidME319174--1.51149.0256
PipecolatePipecolic acidME319258--7.28130.0864
Pro-GlyPro-GlyME319303--8.72173.092
Protocatechuic acid ethyl esterProtocatechuic acid ethyl esterME319155--1.15183.0664
PterinPterinME319218--5.68164.0568
PutrescinePutrescineME319344--16.3389.1074
PyridoxinePyridoxineME319264--7.47170.0832
Pyroglutamate / Oxoproline-ME319190--2.41130.0495
RaffinoseRaffinoseME319294--8.42527.1586
RiboflavinRiboflavinME319204--4.53377.1458
S-AdenosylhomocysteineS-AdenosylhomocysteineME319326--10.58385.1283
SarcosineSarcosineME319291--8.2590.055
S-CarboxymethylcysteineS-Carboxymethyl-cysteineME319199--4.08162.0218
SepiapterinSepiapterinME319207--4.8238.0923
SerotoninSerotoninME319282--7.89177.1023
Sucrose / Trehalose-ME319272--7.57365.1055
TaurineTaurineME319276--7.68126.0221
trans-3-hydroxycotininetrans-3-HydroxycotinineME319250--6.95193.0963
trans, trans -Muconic acidtrans-trans-Muconic acidME319170--1.42125.0231
TrigonellineTrigonellineME319255--7.16138.0553
TrimethylamineTrimethylamineME319279--7.8460.0811
TryptamineTryptamineME319223--5.91183.0786
TryptophanTryptophanME319240--6.78205.0959
UracilUracilME319189--2.39113.0343
UreidopropionateUreidopropionic acidME319203--4.22133.0606
Uric acidUric acidME319226--6.08169.0354
UrocanateUrocanic acidME319252--6.96139.0502
XanthineXanthineME319206--4.63153.0409
XanthosineXanthosineME319217--5.54285.083
XanthurenateXanthurenic acidME319201--4.15206.0449


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