Return to study ST002447 main page

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
Allyl isothiocyanateAllyl isothiocyanateME578729--11.69100.02175
TriethylamineTriethylamineME579005--2.19102.12782
Valeric acidValeric acidME579020--10.56103.07543
2,3-Diaminopropionic acid2,3-Diaminopropionic acidME578677--5.76105.07005
D-SerineD-SerineME578787--6.4106.04994
BenzaldehydeBenzaldehydeME578741--6.89107.0494
4-Aminophenol4-AminophenolME578705--7.37110.06007
PyrocatecholPyrocatecholME578962--15.1111.04392
2-Furoic acid2-Furoic acidME578680--1.12113.02933
Sorbic acidSorbic acidME578980--5.89113.0597
CreatinineCreatinineME578780--2.71114.06606
L-ProlineProlineME578867--1.44116.07079
Alpha-ketoisovaleric acidKetoisovaleric acidME578731--6.13117.05725
IndoleIndoleME578836--9.01118.0651
Guanidoacetic acidGuanidoacetic acidME578825--1.28118.06844
L-ValineValineME578869--1.51118.08635
BetaineBetaineME578751--1.09118.0864
Succinic acidSuccinic acidME578985--6.39119.02724
ErythroseErythroseME578808--4.65121.03965
PhenylacetaldehydePhenylacetaldehydeME578938--12.44121.06484
BenzamideBenzamideME578743--9.79122.06558
N,N-DimethylanilineN,N-DimethylanilineME578892--5.72122.09668
Benzoic acidBenzoic acidME578748--3.4123.04406
NiacinamideNiacinamideME578909--2.23123.05477
Picolinic acidPicolinic acidME578946--2.2124.0395
ThymineThymineME579000--4.51127.05031
2-Methyl-4-nitroimidazole-ME578687--11.69128.05303
Pyroglutamic acidPyroglutamic acidME578963--2.44130.04996
Pipecolic acidPipecolic acidME578948--6.15130.08635
3-Methyl-2-oxovaleric acid3-Methyl-2-oxovaleric acidME578698--5.9131.07034
N-AcetylputrescineN-AcetylputrescineME578898--1.28131.11794
3-Methylindole3-MethylindoleME578700--7.34132.08092
L-NorleucineNorleucineME578865--3.15132.10172
Oxalacetic acidOxaloacetic acidME578921--8.6133.01384
CinnamaldehydeCinnamaldehydeME578768--8.6133.06805
Ureidopropionic acidUreidopropionic acidME579015--6.75133.06807
2-Hydroxycaproic acid2-Hydroxyhexanoic acidME578684--12.14133.0859
L-Malic acidMalic acidME578863--4.47135.0301
MethylcysteineMethylcysteineME578885--1.16136.04148
HomocysteineHomocysteineME578831--8.95136.04252
AdenineAdenineME578726--7.2136.06177
HypoxanthineHypoxanthineME578835--4.83137.0464
Phenylacetic acidPhenylacetic acidME578939--9.3137.05963
N-MethylnicotinamideN-MethylnicotinamideME578901--8.53137.07099
Gamma-terpinenegamma-TerpineneME578814--11.81137.13273
m-Aminobenzoic acid-ME578875--2.5138.0527
2-Aminobenzoic acid2-Aminobenzoic acidME578679--9.69138.05632
1-Methylnicotinamide1-Methyl nicotinamideME578670--8.94138.07894
2-Hydroxyphenethylamine2-HydroxyphenethylamineME578685--1.36138.09141
Urocanic acidUrocanic acidME579019--2.24139.05041
Phenoxyethanol-ME578937--6.35139.07555
1,3-Dimethyluracil1,3-DimethyluracilME578665--1.5141.06619
2-Hydroxybutyric acid2-Hydroxybutyric acidME578683--21.11143.00197
AlloxanAlloxanME578728--0.82143.01742
Cis,cis-Muconic acid-ME578771--6.2143.0338
2-Octenoic acid2-Octenoic acidME578688--14.71143.10689
4-Hydroxycyclohexylcarboxylic acid4-Hydroxycyclohexylcarboxylic acidME578707--10.8145.07641
Valproic acidValproic acidME579021--12.16145.12254
Oxoglutaric acid2-Oxoglutaric acidME578922--7.86147.03029
L-GlutamineGlutamineME578858--9.29147.08349
L-LysineLysineME578862--2.62147.11281
L-Glutamic acidGlutamic acidME578857--7.2148.06189
Indole-3-carbinolIndole-3-carbinolME578837--8148.07548
Citramalic acidCitramalic acidME578773--8.59149.04475
Cinnamic acidtrans-Cinnamic acidME578769--5.3149.05972
Mevalonic acidMevalonic acidME578890--7.2149.07437
L-MethionineMethionineME578864--6.73150.0661
6-Methyladenine6-MethyladenineME578718--2.47150.07691
Tartaric acidTartaric acidME578992--4.63151.02485
2-Hydroxyadenine2-HydroxyadenineME578682--1.12152.05677
Isoguanine-ME578845--24.07152.05694
GuanineGuanineME578826--4.46152.05697
2-Phenylglycine2-PhenylglycineME578690--2.22152.07049
AcetaminophenAcetaminophenME578722--9.44152.07091
p-Hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME578924--5.9153.0522
D-ArabitolArabitolME578785--6.96153.06582
Perillyl alcoholPerillyl alcoholME578934--16.41153.12753
Norfenefrine-ME578913--6.67154.08603
3,5-Dimethoxyphenol-ME578694--11.68155.07178
Alpha-Terpineol(S)-alpha-TerpineolME578733--11.18155.14308
L-HistidineHistidineME578859--1.11156.07698
2-Hydroxy-3-methylbutyric acid2-Hydroxy-3-methylbutyric acidME578681--21.12157.01745
2,5-Furandicarboxylic acid2,5-Furandicarboxylic acidME578678--4.95157.01755
Orotic acidOrotic acidME578920--0.87157.01769
4,5-Dihydroorotic acid4,5-Dihydroorotic acidME578703--10.03159.04419
SuccinylacetoneSuccinylacetoneME578986--19.04159.06526
DL-2-aminooctanoic acid2-Aminocaprylic acidME578801--7.62160.1337
3-Methyladipic acid3-Methyladipic acidME578699--4.87161.07103
TryptamineTryptamineME579010--5.53161.1059
Indole-3-carboxylic acidIndole-3-carboxylic acidME578838--8.04162.05554
Aminoadipic acidAminoadipic acidME578735--1.13162.07619
TryptophanolTryptophanolME579011--9.29162.09144
L-CarnitineCarnitineME578855--5.31162.10086
PhosphonoacetatePhosphonoacetateME578943--0.98162.98371
UmbelliferoneUmbelliferoneME579013--7.14163.03291
3-Hydroxymethylglutaric acid3-Hydroxymethylglutaric acidME578695--1.19163.06026
L(-)-Nicotine pestanalNicotineME578851--4.96163.12308
AcetylcysteineN-AcetylcysteineME578724--1.1164.02982
6-Dimethylaminopurine6-DimethylaminopurineME578717--5.02164.09331
m-Coumaric acidtrans-m-Coumaric acidME578876--3.39165.05468
RhamnoseRhamnoseME578967--4.74165.06606
Benzenebutanoic acid-ME578746--2.29165.09141
Methionine sulfoxideMethionine sulfoxideME578883--2.47166.04791
BenzocaineBenzocaineME578747--8.01166.08596
L-PhenylalaninePhenylalanineME578866--5.29166.0862
Terephthalic acidTerephthalic acidME578995--14.79167.03402
3-Methoxyphenylacetic acid-ME578697--14.2167.07027
3-Phenoxypropionic acid-ME578702--2.31167.07633
PyridoxalPyridoxalME578958--5.77168.06834
Uric acidUric acidME579016--2.26169.03545
1,3,5-Trimethoxybenzene1,3,5-TrimethoxybenzeneME578663--10.53169.08612
PyridoxaminePyridoxamineME578960--5.36169.09708
NorepinephrineNorepinephrineME578912--1.32170.08141
1-Methylhistidine1-MethylhistidineME578669--14.33170.09675
3,4-Dihydroxyphenylglycol3,4-DihydroxyphenylglycolME578693--11.8171.06507
DL-a-glycerophosphate-ME578802--0.83173.02774
GlycylprolineGly-ProME578823--8.47173.08474
Quinaldic acidQuinaldic acidME578965--10.82174.0552
Cis-Aconitic acidcis-Aconitic acidME578772--1.81175.01869
Dehydroascorbic acidL-Dehydroascorbic acidME578789--0.55175.0192
L-ArginineArginineME578853--2.29175.11916
CitrullineCitrullineME578775--1.15176.10331
D-Glucurono-6,3-lactoneGlucuronolactoneME578786--2.37177.03446
Allantoic acidAllantoic acidME578727--12.92177.05473
2-Isopropylmalic acid2-Isopropylmalic acidME578686--8.62177.0763
SerotoninSerotoninME578978--7.43177.10279
N-Formyl-L-methionineN-FormylmethionineME578900--12.08178.04998
5-Hydroxytryptophol5-HydroxytryptopholME578712--7.34178.08613
1,3-Dimethyluric acid1,3-Dimethyluric acidME578666--8.84179.05755
GluconolactoneGluconolactoneME578816--8.29179.06384
5-Phenylvaleric acid5-Phenylvaleric acidME578716--13.23179.10691
Nicotinic acid diethylamide-ME578910--10.53179.1179
IsoxanthopterinIsoxanthopterinME578848--2.29180.04237
Hippuric acidHippuric acidME578829--4.77180.06364
GlucosamineGlucosamineME578817--1.07180.08676
PhenacetinPhenacetinME578935--9.77180.1022
Memantine-ME578879--10.53180.17501
ParaxanthineParaxanthineME578927--5.68181.07181
Butyl hydroxyanisole-ME578757--13.34181.12268
LevofloxacinOfloxacinME578871--6.36181.57856
o-Tyrosineo-TyrosineME578917--3.4182.08122
SorbitolSorbitolME578981--4.77183.07683
NormetanephrineNormetanephrineME578914--6.62184.09549
PhosphorylcholineCholine phosphateME578945--6.74185.07838
Indoleacrylic acidIndoleacrylic acidME578839--6.13188.07095
Selegiline-ME578976--7.39188.14368
Perillic acidPerillic acidME578933--8.66189.08887
Glycyl-L-leucineGly-LeuME578822--5.35189.11866
Kynurenic acidKynurenic acidME578850--6.49190.05001
N-Acetylglutamic acidN-Acetylglutamic acidME578896--5.72190.07223
3-Indolepropionic acid3-Indolepropionic acidME578696--10.36190.08662
5-Methoxytryptamine5-MethoxytryptamineME578713--7.67191.11808
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME578711--7.64192.05709
5-Methoxytryptophol5-MethoxytryptopholME578715--6.87192.10201
Isocitric acidIsocitric acidME578843--0.88193.04306
Quinic acidQuinic acidME578966--9.47193.06151
PhenylacetylglycinePhenylacetylglycineME578940--6.1194.07886
Methylhippuric acidMethylhippuric acidME578886--7.63194.08055
Trans-Ferulic acidtrans-Ferulic acidME579002--6.35195.05893
Isoferulic acidIsoferulic acidME578844--8.23195.06259
4-Aminohippuric acid4-Aminohippuric acidME578704--8.39195.08199
CaffeineCaffeineME578759--6.78195.08773
7-Hydroxymemantine-ME578720--11.05196.17021
Homoveratric acidHomoveratric acidME578832--10.99197.0712
Galactonic acidGalactonic acidME578813--0.71197.07326
L-DopaDOPAME578856--2.32198.0745
GuaifenesinGuaifenesinME578824--6.86199.09261
5-Dodecenoic acid5-Dodecenoic acidME578709--16.45199.16964
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME578673--16.76199.16981
Tetrahydrozoline-ME578997--6.29201.13922
Sebacic acidSebacic acidME578974--5.57203.12946
Asymmetric dimethylarginineDimethylarginineME578739--1.21203.15049
L-AcetylcarnitineCAR 2:0ME578852--7.2204.12442
L-TryptophanTryptophanME578868--6.14205.09653
EthambutolEthambutolME578811--15.58205.19543
Xanthurenic acidXanthurenic acidME579023--11.89206.04386
LipoamideLipoamideME578873--12.82206.06378
PyrantelPyrantelME578956--8.52207.09987
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME578894--9.52208.09721
L-KynurenineKynurenineME578861--1.24209.09225
PilocarpinePilocarpineME578947--8209.12853
SedoheptuloseGlucoheptuloseME578975--0.89211.07261
1,3,7-Trimethyluric acid1,3,7-Trimethyluric acidME578664--11.55211.08702
NaphazolineNaphazolineME578904--6.98211.13122
BenzylnicotinateBenzyl nicotinateME578749--10.32214.0864
Citric acidCitric acidME578774--2.39215.01602
Undecanedioic acidUndecanedioic acidME579014--5.12217.14984
CaptoprilCaptoprilME578761--7.48218.08078
N-AcetylserotoninN-AcetylserotoninME578899--6.76219.113
Pantothenic acidPantothenic acidME578925--5.6220.11794
Xylazine-ME579024--9.99221.11507
PrilocainePrilocaineME578951--6.97221.16467
N-Acetyl-L-tyrosineN-AcetyltyrosineME578895--9.86224.08196
BufexamacBufexamacME578754--6.94224.12809
Neostigmin-ME578908--11.27224.14343
HydroxykynurenineHydroxykynurenineME578833--4.59225.0861
TerbutalineTerbutalineME578994--8.25226.14513
3-NitrotyrosineNitrotyrosineME578701--14.04227.06445
Carbidopa-ME578763--5.54227.10286
PentobarbitalPentobarbitalME578932--6.92227.13926
DeoxycytidineDeoxycytidineME578792--7.79228.10359
Tulobuterol-ME579012--5.58228.12071
DeoxyuridineDeoxyuridineME578795--8.4229.07381
Traumatic acidTraumatic acidME579003--10.07229.14339
NaproxenNaproxenME578905--6.89231.1114
Nalidixid acid-ME578903--8.73233.09156
MelatoninMelatoninME578878--9.62233.13192
5-Methoxytryptophan5-MethoxytryptophanME578714--13.03235.09994
Carbamazepin-ME578762--7.34237.10724
DropropizineDropropizineME578805--12.1237.16031
SepiapterinSepiapterinME578977--6.52238.09044
KetamineKetamineME578849--10.77238.10523
3,4,5-Trimethoxycinnamic acid3,4,5-Trimethoxycinnamic acidME578692--9.93239.0909
SalbutamolSalbutamolME578971--9.78240.15913
5-Hydroxy-L-tryptophan5-Hydroxy-tryptophanME578710--9.44243.0742
ThymidineThymidineME578999--8.71243.08806
UridineUridineME579017--12.92245.07863
Ribavirin-ME578968--5.34245.0943
1,11-Undecanedicarboxylic acidTridecanedioic acidME578662--13.94245.17483
IsovalerylcarnitineCAR 4:0;3MeME578847--6.25246.17011
Mepivacain-ME578880--13.73247.1807
Pyridoxal 5'-phosphatePyridoxal 5'-phosphateME578959--1.89248.03441
DeoxyinosineDeoxyinosineME578794--6.61253.10082
PhenytoinPhenytoinME578942--10.89253.10399
Cimetidin-ME578766--2.15253.11645
SulfamethoxazoleSulfamethoxazoleME578987--15.97254.0541
NeopterinNeopterinME578907--8.57254.08483
DaidzeinDaidzeinME578788--3.53255.06758
DiphenhydramineDiphenhydramineME578800--11.39256.16973
Glycerophosphocholinesn-Glycero-3-phosphocholineME578820--7.65258.11234
RibothymidineRibothymidineME578970--4.08259.09244
Propranolol-ME578954--9.64260.16441
Alpha-Aspartyl-lysineAsp-LysME578730--13.5262.14225
NortriptylineNortriptylineME578915--7.41264.17145
Alpha-N-phenylacetyl-L-glutaminealpha-N-PhenylacetylglutamineME578732--1.11265.11182
TetracaineTetracaineME578996--11.46265.19044
Pentadecanoic acidPentadecylic acidME578931--14.54265.21576
CytidineCytidineME578783--9.02266.08254
ThiamineThiamineME578998--10.23266.12081
DeoxyguanosineDeoxyguanosineME578793--4.7268.10438
DL-HomocystineHomocystineME578803--6.11269.05844
L-HomocystineHomocystineME578860--1.08269.06271
InosineInosineME578840--9.65269.09333
EstroneEstroneME578810--5.02271.1659
Heptadecanoic acidMargaric acidME578828--11.19271.26376
DextromethorphanDextromethorphanME578797--14.45272.20107
NaringeninNaringeninME578906--8.96273.08492
Estradiolbeta-EstradiolME578809--16.26273.18547
DeoxyadenosineDeoxyadenosineME578790--13.73274.091
ChlorpheniramineChlorphenamineME578765--13.9275.12892
6-Phosphogluconic acid6-Phosphogluconic acidME578719--5.92277.03652
Clenbuterol-ME578776--1.32277.09043
AmitriptylineAmitriptylineME578736--4.87278.18583
TriprolidineTriprolidineME579009--12.28279.19352
Sulfamethoxypyridazine-ME578988--12.15281.07767
L-Aspartyl-L-phenylalanineAsp-PheME578854--5.44281.10668
Linoleic acidLinoleic acidME578872--14.41281.24765
1-Methyladenosine1-MethyladenosineME578668--6.84282.12605
Elaidic acidElaidic acidME578806--18.15283.26361
XanthosineXanthosineME579022--5.9285.09178
SalicinSalicinME578972--8.67287.10411
Pararosaniline-ME578926--8288.15913
CapsaicinCapsaicinME578760--9.97288.19613
17-Epiestriol-ME578674--14.11289.17948
Atropine(R)-AtropineME578740--12.57290.17499
Phenylbutazone-ME578941--12.8291.14953
AspartameAspartameME578738--5.46295.12594
Dosulepin-ME578804--7.85296.14084
17a-Ethynylestradiol17alpha-Ethinyl estradiolME578676--7.08297.18835
5'-Methylthioadenosine5'-MethylthioadenosineME578708--5.96298.09692
HomatropineHomatropineME578830--12.79298.14189
7-Methylguanosine7-MethylguanosineME578721--7.13299.12978
MetoclopramideMetoclopramideME578889--13.09300.15088
SphingosineSphingosineME578984--17.57300.29027
SphinganineSphinganineME578983--11.86302.30604
Methyltestosterone17-MethyltestosteroneME578888--5.36303.22851
ScopolamineScopolamineME578973--12.43304.15758
MesteroloneMesteroloneME578881--17.88305.24632
Benzalkonium chloride-ME578742--20.99305.30471
GlutathioneGlutathioneME578818--2.27308.09158
Buflomedil-ME578755--7.97308.18354
BenzatropineBenzatropineME578744--12.17308.1979
FluoxetineFluoxetineME578812--9.11310.13683
Mestranole-ME578882--12.12311.19602
TrimethoprimTrimethoprimME579006--13.15313.12659
PraziquantelPraziquantelME578949--14.7313.19991
Clomipramine-ME578777--7.28315.17048
TimololTimololME579001--12.65317.17303
Cytidine monophosphateCMPME578784--8.95324.05604
Chinine-ME578764--12.66325.2
Oxybuprocaine-ME578923--9331.20917
11a-Hydroxyprogesterone11alpha-HydroxyprogesteroneME578672--9.61331.21848
17-Hydroxyprogesterone17alpha-HydroxyprogesteroneME578675--13.34331.22541
SpectinomycinSpectinomycinME578982--5.47333.16719
BenzylpenicillinPenicillin GME578750--14.08335.09643
SulfaphenazoleSulfaphenazoleME578989--14.33337.07576
Octadecanedioic acidOctadecanedioic acidME578918--18.4337.23563
TrehaloseTrehaloseME579004--10.3343.12566
Cinchocaine-ME578767--11.06344.24303
11-Dehydrocorticosterone11-DehydrocorticosteroneME578671--13.28345.20411
MedroxyprogesteroneMedroxyprogesteroneME578877--14.47345.24171
OmeprazoleOmeprazoleME578919--7.58346.11553
NifedipineNifedipineME578911--15.1347.12629
BezafibrateBezafibrateME578753--12.59362.10745
4-Chlorotestosterone-17-acetate-ME578706--10.76365.17881
CinnarizineCinnarizineME578770--12.37369.22604
LansoprazoleLansoprazoleME578870--8.49370.0865
Tamoxifen-ME578991--11.98372.23661
Ambroxol-ME578734--11.57376.98714
RiboflavinRiboflavinME578969--6.94377.14685
2-Phenylaminoadenosine2-PhenylaminoadenosineME578689--6.51381.11824
Butylscopolamine-ME578758--16.15383.20515
N-AcetyllactosamineN-AcetyllactosamineME578897--4.69384.14303
PrazosinPrazosinME578950--7.73384.17374
Hyodeoxycholic acidHyodeoxycholic acidME578834--20.37393.29878
EnalaprilEnalaprilME578807--10.59399.1931
ColchicineColchicineME578779--16.14400.18254
LovastatinLovastatinME578874--14.94405.2629
Nutriacholic acid7-Ketolithocholic acidME578916--20.29413.26771
DiltiazemDiltiazemME578799--6.95415.17046
Cloprostenol-ME578778--10.47425.17293
SisomicinSisomycinME578979--8.23448.26755
Deoxycholic acid glycine conjugateGlycodeoxycholic acidME578791--18.4450.32116
MifepristoneMifepristoneME578891--14.62452.26372
Dequalinium chloride-ME578796--18.8457.33334
Methylprednisolone succinate-ME578887--5.1475.22759
Garamycin-ME578815--15.99478.33233
Taurocholic acidTaurocholic acidME578993--8.64516.29434
Betamethasone dipropionate-ME578752--13.03527.24853
1-Butanol1-ButanolME578667--16.4457.07013
PropanalPropanalME578952--20.3459.04941
Hematoporphyrin IX-ME578827--6.85599.29354
TrimethylamineTrimethylamineME579007--1.0760.08103
Uridine diphosphate-N-acetylglucosamineUDP-N-acetylglucosamineME579018--20.21608.09633
Acetic acidAcetic acidME578723--21.6961.0285
Isopropyl alcoholIsopropanolME578846--8.4661.06505
ParomomycinParomomycinME578928--10.9616.29461
NADHNADHME578902--20.32666.13577
AcrylamideAcrylamideME578725--7.9972.045
PyruvaldehydePyruvaldehydeME578964--10.8573.02852
ButanoneButanoneME578756--21.6873.06502
PC(16:0/16:0)PC 16:0/16:0ME578929--18.45734.57008
N,N-DimethylformamideN,N-DimethylformamideME578893--6.1274.06022
Propionic acidPropionic acidME578953--9.9275.0444
GlycineGlycineME578821--5.9976.03941
Trimethylamine N-oxideTrimethylamine N-oxideME579008--8.6776.07621
Protocatechuic acidProtocatechuic acidME578955--0.8278.02284
CysteamineCysteamineME578782--6.7778.03751
PC(18:1(9Z)/18:1(9Z))PC 18:1(9Z)/18:1(9Z)ME578930--15.99786.60168
BenzeneBenzeneME578745--18.1779.05444
PyridinePyridineME578957--18.4780.0496
Sulfite-ME578990--1580.9736
PyrimidinePyrimidineME578961--1.4281.04479
CyclohexanoneCyclohexanoneME578781--8.8781.07012
Methyl propenyl ketoneMethyl propenyl ketoneME578884--5.4685.06487
2-Pyrrolidinone2-PyrrolidinoneME578691--1.1686.06015
DiacetylDiacetylME578798--11.587.04422
Iso-ValeraldehydeIso-ValeraldehydeME578841--5.287.08069
Isobutyric acidIsobutyric acidME578842--0.8289.05988
GlycerolGlycerolME578819--2.2693.04476
AnilineAnilineME578737--10.0694.06529
PhenolPhenolME578936--10.595.04899
Phosphoric acidPhosphoric acidME578944--0.8398.97539


  logo