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Analysis: Reversed phase UNSPECIFIED ION MODE (View original submitter results)

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
SpermidineSpermidineME405071-C003150.729-
1-Methylhistamine1-MethylhistamineME404816-C051270.73-
Amidosulfonic acid-ME404868--0.73No matches found
PutrescinePutrescineME405054-C001340.73-
HistamineHistamineME404948-C00388 0.736-
PhenylhydrazinePhenylhydrazineME405032-C023040.742-
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructoseFructosyllysineME404799--0.753No matches found
L-LysineLysineME404966-C00047 0.755-
VigabatrinVigabatrinME405108-C075000.757-
ProlineProlineME405044-C001480.759-
L-ProlinamideMethionine (S)-S-oxideME404971-C197810.762-
Trifluoroacetic acidTrifluoroacetic acidME405099--0.798No matches found
N1-AcetylspermidineN1-AcetylspermidineME404996-C00612 0.822-
L-HistidineHistidineME404965-C001350.832-
S-2-Propenyl propanethioate-ME405062--0.855No matches found
L-ArginineArginineME404958-C00062 0.867-
CholineCholineME404886-C001140.868-
2,2'-Iminodipropanol-ME404818-D089060.872No matches found
L-GlutamineGlutamineME404964-C00064 0.874-
TaurineTaurineME405080-C00245 0.875-
L-SerineSerineME404972-C00065 0.877-
L-ThreonineThreonineME404973-C001880.877-
CreatinineCreatinineME404898-C007910.886-
L-CarnitineCarnitineME404960--0.886-
N-AcetylserineN-AcetylserineME405004--0.886-
CitrullineCitrullineME404894-C00327 0.888-
Gluconic acidGluconic acidME404932-C002570.888-
Pyrogallol1,2,3-TrihydroxybenzeneME405055-C011080.888-
GalactitolGalactitolME404930-C016970.89-
D-Glucuronic acidGlucuronic acidME404904-C00191 0.892-
D-MannoseMannoseME404914-C00936 0.893-
TrimethadioneTrimethadioneME405100--0.897-
Diethyl pyrocarbonateDiethyl dicarbonateME404908-C115920.905No matches found
SucroseSucroseME405077-C000890.908-
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME404813-C012340.909-
D-​Xylonic acid-ME404900-C00502 0.91No matches found
Threonic acidThreonic acidME405087-C016200.911-
N-a-Acetyl-L-arginineN-AcetylarginineME404998--0.916-
CreatineCreatineME404897-C003000.918-
HexanamideHexanamideME404945--0.918No matches found
4-Trimethylammoniobutanoic acid3-DehydroxycarnitineME404855-C011810.92-
Glu-GlyGlu-GlyME404933--0.92-
AllantoinAllantoinME404866-C01551 0.921-
L-ValineValineME404977-C00183 0.926-
MuscimolMuscimolME404995-C083110.928No matches found
N-gamma-Glutamylglutaminegamma-GlutamylglutamineME405006--0.93No matches found
Ribulose-5-phosphateRibulose 5-phosphateME405060-C001990.931-
3-Mercaptohexyl butyrate3-Mercaptohexyl butanoateME404843--0.932No matches found
AcetylglycineN-AcetylglycineME404863--0.932-
D-ProlineD-ProlineME404919-C00763 0.932-
L-AsparagineAsparagineME404959-C001520.932-
EctoineEctoineME404921-C06231 0.935-
GlutamylserineGlu-SerME404936--0.935-
PregabalinPregabalinME405041--0.935-
RibothymidineRibothymidineME405059--0.935-
Ascorbic acid 2-sulfateAscorbic acid 2-sulfateME404872--0.938Single match found
GlycerolGlycerolME404939-C001160.938-
Itaconic acidItaconic acidME404955-C004900.94-
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME405086-C039010.94-
N2-AcetylornithineN-AcetylornithineME404997-C004370.945-
UracilUracilME405103-C00106 0.949-
N-AcetyltaurineN-AcetyltaurineME405005--0.951-
HypoxanthineHypoxanthineME404949-C002620.956-
2-Ketobutyric acid3-Methyl pyruvic acidME404829-C00109 0.957-
4-Hydroxycinnamic acidcis-p-Coumaric acidME404851-C008110.96No matches found
Phosphoric acidPhosphoric acidME405033-C000090.962-
2,4,6-Octatriyn-1-ol-ME404819--0.965No matches found
PurinePurineME405053-C155870.965-
L-TyrosineTyrosineME404974-C000820.967-
4-Hydroxy-5-methyl-3(2H)-thiophenone-ME404849--0.978No matches found
2-Acetyl-4-methylpyridine-ME404822--0.979No matches found
4-Methylene-L-glutamine4-Methylene-glutamineME404853-C011090.987-
Phenotype 1-ME404784--11
4-Vinylphenol sulfate4-HydroxystyreneME404856--10.027-
ClozapineClozapineME404895-C0692410.063-
Bevenopran-ME404877-D1034910.067No matches found
2-Dodecylbenzenesulfonic acid2-Dodecylbenzenesulfonic acidME404824--10.132-
Salicylic acidSalicylic acidME405064-C00805 10.164-
AstilbinDihydroquercetin 3-rhamnosideME404874-C17449 10.167No matches found
QuetiapineQuetiapineME405058-C0739710.197-
Clozapine N-oxide-ME404896--10.24Single match found
PivagabinePivagabineME405038-D0734210.242No matches found
Octanoylglucuronide-ME405011-C0303310.302No matches found
Glycerol tributanoateTG 4:0/4:0/4:0ME404940-C1387010.325-
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-...-ME404823-C05252 10.342No matches found
cis-4-Decenedioic acid4Z-Decenedioic acidME404891--10.346-
Dibutyl malate-ME404906--10.358No matches found
Fenethazine-ME404926--10.414No matches found
LusitanicosideLusitanicosideME404976-C10474 10.417-
trans-PiceidPiceidME405095-C1027510.418-
2-HexenoylcarnitineCAR 6:1ME404827--10.423-
DaidzeinDaidzeinME404902-C10208 10.471-
Dihydroroseoside-ME404911--10.481Single match found
3-Tert-Butyladipic acidSebacic acidME404847--10.534-
3-Hydroxytetradecanedioic acid3-Hydroxy-tetradecanedioic acidME404841--10.569-
Promazine 5-sulfoxide-ME405046--10.604No matches found
CID 12910457-ME404888--10.644No matches found
2,6-Di-tert-butyl-1,4-benzenediol2,6-Di-tert-butyl-1,4-benzenediolME404820--10.716No matches found
PicrocrocinPicrocrocinME405034--10.718-
Dihydromethysticin-ME404910-C0992610.741No matches found
BisoprololBisoprololME404879-C06852 10.747-
PropofolPropofolME405049--10.761-
MenadioneMenadioneME404988-C0537710.767-
Sulfoglycolithocholate(2-)Sulfoglycolithocholic acidME405078--10.797-
TetrahydrocortisolTetrahydrocortisolME405084-C05465 10.816-
Ethyl vanillin isobutyrate-ME404924--10.822No matches found
Butopyronoxyl-ME404880--10.852No matches found
AlanylglycineAla-GlyME404865--1.088-
ChlorpromazineChlorpromazineME404884-C0690610.888-
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybe...Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoateME404991--10.891-
Sorbitan laurate-ME405069--10.905No matches found
Paucine-ME405027-C03002 10.918No matches found
MenadiolMenadiolME404987-C0712610.922-
Lunacalcipol-ME404975-D0992810.924No matches found
6-Hydroxypseudooxynicotine6-HydroxypseudooxynicotineME404859-C01297 10.926-
ArtemetherArtemetherME404870--10.927-
2-Octanamidoacetic acidCapryloylglycineME404831--10.953-
Anetholetrans-AnetholeME404869--10.96-
GenisteinGenisteinME404931-C0656310.965-
PentamidinePentamidineME405029-C07420 10.967-
Floionolic acidPhloionolic acidME404927-C19621 11.001-
Traumatic acidTraumatic acidME405096-C1630811.012-
Acetyl tributyl citrateRetinoic acidME404862-C0077711.027-
Plazomicin-ME405040--11.074No matches found
Westiellamide-ME405109-C1573911.078No matches found
Soyasaponin ISoyasaponin IME405070-C0898311.1-
TraumatinTraumatinME405097-C16309 11.128-
Palmitic acidPalmitic acidME405022-C00249 11.137-
trans-2-DodecenoylcarnitineCAR 12:1(2E)ME405093--11.151No matches found
Probucol-ME405042-C0737311.194No matches found
3-Carboxy-4-methyl-5-propyl-2-furanpropionate-ME404837--11.232Single match found
Dodecanedioic acidDodecanedioic acidME404916-C0267811.235-
(+)-CalycanthineCalycanthineME404787-C1057311.236No matches found
PalmitoylethanolamidePalmitoyl-EAME405025-C1651211.258-
CID 134693179-ME404889--11.288No matches found
CascarillinCascarillinME404881-C0907111.317-
3-Hydroxytetradecanoyl carnitine-ME404842--11.324No matches found
ZeranolZeranolME405111-C1475211.352No matches found
3, 5-TetradecadiencarnitineCAR 14:2(3,5)ME404835--11.362-
Palmitic amidePalmitamideME405023--11.374-
MexiletineMexiletineME404993-C07220 11.45-
SalbutamolSalbutamolME405063-C11770 11.453-
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-m...-ME404798--11.462No matches found
10-HDA-ME404800--11.499Single match found
Tylvalosin-ME405102-D1003211.603No matches found
cis-5-TetradecenoylcarnitineCAR 14:1ME404892--11.604-
Tridecanedioic acidTridecanedioic acidME405098--11.617-
ValeroidineValeroidineME405105--11.637-
SecoisolariciresinolSecoisolariciresinolME405068-C18167 11.699-
Glycocholic acidGlycocholic acidME404941-C01921 11.711-
NabiloneNabiloneME404999--11.727-
Cholic acidCholic acidME404885-C00695 11.728-
SecobarbitalSecobarbitalME405067--11.747-
OctadecanamideStearamideME405010-C13846 11.772-
TentoxinTentoxinME405081-C0844111.778-
MinaprineMinaprineME404994--11.782No matches found
OleoylethanolamideOleoyl-EAME405016--11.802-
Methyl jasmonateMethyl jasmonateME404992-C11512 11.827-
Chenodeoxycholic acidChenodeoxycholic acidME404883-C0252811.831-
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinolTHC carboxylic acidME404804--11.838No matches found
(R)-3-Hydroxydecanoic acid3R-hydroxydecanoic acidME404795--11.839-
Protodioscin-ME405051-C08907 11.888No matches found
Loxoprofen-ME404969-D0814911.924No matches found
Tetradecanedioic acidTetradecanedioic acidME405083--11.94-
trans-Hexadec-2-enoyl carnitineCAR 16:1(2E)ME405094--11.955-
(S)-9-Hydroxy-10-undecenoic acid(S)-9-Hydroxy-10-undecenoic acidME404797--11.968-
OxybuprocaineOxybuprocaineME405021--11.974No matches found
(S)-10,16-Dihydroxyhexadecanoic acid-ME404796-C0828512.004No matches found
Prostaglandin G2 2-glyceryl Ester-ME405050--12.041Single match found
N-Stearoyl tyrosineN-Stearoyl tyrosineME405009--12.087-
12(S)-Leukotriene B412-epi-LTB4ME404806-C04853 12.105-
Dibutyl phthalateDibutyl phthalateME404907-C1421412.117-
OleandolideOleandolideME405014-C1199012.128-
Sphingosine 1-phosphateSphingosine 1-phosphateME405073-C0612412.148-
TroleandomycinTroleandomycinME405101-C1275312.157-
Cedefingol-ME404882-D0341912.251No matches found
12,13-DiHODE12,13-DiHODEME404807--12.292-
Oleic acidOleic acidME405015-C0071212.294-
Sphinganine 1-phosphateSphinganine 1-phosphateME405072-C0112012.296-
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)LPC 20:5(5Z,8Z,11Z,14Z,17Z)/0:0ME404981-C04230 12.317No matches found
Ciclesonide-ME404887--12.319No matches found
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME404808-C0831712.375-
Dolichol phosphate-ME404917-C00110 12.409No matches found
19,20-DiHDPA19,20-DiHDPEME404812--12.436-
PS(16:0/16:1(9Z))PS 16:0/16:1(9Z)ME405052--12.437No matches found
LysoPC(16:1(9Z)/0:0)LPC 16:1(9Z)/0:0ME404979-C04230 12.438No matches found
all-trans-Retinoic acidRetinoic acidME404867-C0077712.469-
StearoylcarnitineCAR 18:0ME405074--12.568-
Hexadecanedioic acidHexadecanedioic acidME404944-C1961512.576-
1-Octadecanoyl-sn-glycero-3-phosphoethanolamineLPE 18:0/0:0ME404817--12.577-
LopinavirLopinavirME404968-C1287112.584No matches found
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)LPE 20:4(5Z,8Z,11Z,14Z)/0:0ME404986--12.636No matches found
LysoPC(18:2(9Z,12Z)/0:0)LPC 18:2(9Z,12Z)/0:0ME404980--12.668No matches found
1-Arachidonoyl-sn-glycero-3-phosphocholineLPC 20:4/0:0ME404814--12.669-
A-12(13)-EpODEalpha-12(13)-EpODEME404861--12.738-
Prohydrojasmon-ME405043-C1853812.795No matches found
3-Oxotetradecanoic acid3-Oxotetradecanoic acidME404845--12.827-
9(S)-HPODE9S-HpODEME404860-C14827 12.856-
12(S)-HPETE12S-HpETEME404805--12.873-
1-Hexadecanoyl-sn-glycero-3-phosphoethanolamineLPE 16:0ME404815--12.898-
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)LPC 22:5(7Z,10Z,13Z,16Z,19Z)/0:0ME404982-C04230 13.003No matches found
LysoPC(0:0/18:1(9Z))LPC 0:0/18:1(9Z)ME404978--13.017No matches found
LysoPE(18:1(9Z)/0:0)LPE 18:1(9Z)/0:0ME404985--13.098No matches found
(R)-3-Hydroxy myristic acid-ME404793--13.145Multiple matches found
LysoPC(P-16:0/0:0)LPC P-16:0ME404983--13.174No matches found
11,12-Epoxyeicosatrienoic acid11,12-EpETrEME404802--13.202-
Dihexyverine-ME404909-D0782113.334No matches found
LysoPC(P-18:0/0:0)LPC P-18:0ME404984--13.406No matches found
13-HODE13-HODEME404810--13.445-
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME405028--13.447-
20-Hydroxyeicosatetraenoic acid20-HETEME404821-C14748 13.508-
GlutamylthreonineGlu-ThrME404937--1.351-
12-Hydroxystearic acid12-Hydroxy stearic acidME404809--13.559-
TetraacetylethylenediamineTetraacetylethylenediamineME405082--1.357-
10-Nitrolinoleic acid10-Nitrolinoleic acidME404801-C13800 13.733-
Pimilprost-ME405035-D0118813.755No matches found
ValineValineME405106-C001831.379-
Platelet-activating factor-ME405039--13.826No matches found
16-Hydroxy hexadecanoic acidJuniperic acidME404811-C1821813.9-
Ascorbic acidVitamin CME404871-C01041 1.402-
DL-GlutamateGlutamic acidME404913-C003021.403-
Glutamylglutamic acidGlu-GluME404934-C01425 1.403-
2-Keto-6-acetamidocaproate2-Keto-6-acetamidocaproic acidME404828-C055481.415-
MethacholineMethacholineME404990-C07471 1.417-
CytosineCytosineME404899-C003801.419-
(±)-2,6-Dimethyl-5-heptenal-ME404788--1.421No matches found
3-Methylcyclohexanethiol-ME404844--1.421No matches found
FagomineFagomineME404925-C10144 1.421-
N-AcetylglutamineN-AcetylglutamineME405000--1.421-
GlycylprolineGly-ProME404943--1.422-
L-AcetylcarnitineCAR 2:0ME404957-C02571 1.423-
Tranexamic AcidTranexamic acidME405092-C125351.423-
2-Oxoglutaric acid2-Oxoglutaric acidME404832-C00109 1.424-
Adenosine monophosphateAMPME404864-C00020 1.424-
Docosahexaenoic acidDocosahexaenoic acidME404915-C06429 14.245-
Pipecolic acidPipecolic acidME405037-C004081.425-
Glutaric acidGlutaric acidME404938-C004891.426-
Glycyl-L-leucineGly-LeuME404942-C021551.426-
L-MethionineMethionineME404967-C00073 1.43-
MeprobamateMeprobamateME404989--1.432-
Nicotinic acidNicotinic acidME405007-C002531.433-
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME404848-C010351.436-
Aspartyl-L-prolineAsp-ProME404873--1.437-
Palmitoleic acidPalmitoleic acidME405024-C08362 14.37-
Uric acidUric acidME405104-C003661.445-
OleamideOleamideME405013-C1967014.558-
2-Ethyl-4,5-dimethylthiazole2-Ethyl-4,5-dimethylthiazoleME404825--1.461No matches found
SuprofenSuprofenME405079-C073201.5-
Citric acidCitric acidME404893-C001581.526-
Oxoglutaric acid2-Oxoglutaric acidME405020-C000261.526-
Avocadene 1-acetate-ME404875--1.53No matches found
2-Furoic acid2-Furoic acidME404826-C015461.533-
Formiminoglutamic acidFormiminoglutamic acidME404928-C004391.585-
Ophthalmic acidOphthalmic acidME405017--1.59-
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid-ME404838--1.6Single match found
4-Oxo-L-proline4-Oxo-prolineME404854-C018771.623-
11-Aminoundecanoic acid11-Aminoundecanoic acidME404803-C193251.633-
BilirubinBilirubinME404878-C0048616.685-
AzelnidipineAzelnidipineME404876-D0114516.69No matches found
Oxoadipic acidOxoadipic acidME405019-C003221.741-
XanthineXanthineME405110-C003851.757-
dacisteine-ME404901--1.79No matches found
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME404794--1.792No matches found
Fumaric acidFumaric acidME404929-C001221.803-
Succinic anhydrideSuccinic anhydrideME405076-C195241.863-
Oxidized glutathioneOxidized glutathioneME405018-C00127 1.932-
Succinic acidSuccinic acidME405075-C000421.939-
Phenotype 2-ME404785--22
Diphenol glucuronide-ME404912--2.008No matches found
N-Acetyl-L-alanineN-AcetylalanineME405001--2.068-
3-Hydroxymethylglutaric acid3-Hydroxymethylglutaric acidME404839-C03761 2.226-
2-Tetrahydrothiopheneacetic acid2-Tetrahydrothiopheneacetic acidME404834-C110722.461-
DeoxyuridineDeoxyuridineME404903-C005262.611-
2-Methyl-5-nitroaniline5-Nitro-o-toluidineME404830--2.692Single match found
S-AllylcysteineS-AllylcysteineME405066--2.71-
Phenotype 3-ME404786--33
GlutamylmethionineGlu-MetME404935--4.012-
IsobutyrylglycineIsobutyrylglycineME404954--4.13-
Pyrogallol-2-O-sulphatePyrogallol 2-sulfateME405056--4.399No matches found
ThymineThymineME405089-C001784.464-
ThymidineThymidineME405088-C002144.624-
Ethyl glucuronideEthyl glucuronideME404923--5.165-
5-Sulfosalicylic acid5-Sulfosalicylic acidME404858-C161995.301-
Salicyluric acidSalicyluric acidME405065-C07588 5.346-
(±)-2-Hydroxy-4-(methylthio)butanoic acid2-Hydroxy-4-(methylthio)butanoic acidME404789--5.43Single match found
Leucyl-GlutamateLeu-GluME404961--5.911-
4-Hydroxybenzenesulfonic acid4-Hydroxybenzenesulfonic acidME404850--5.923-
TheophyllineTheophyllineME405085-C071306.026-
ParaldehydeParaldehydeME405026-C07834 6.094-
LeucylprolineLeu-ProME404962--6.184-
N-IsovalerylglycineIsovalerylglycineME405008--6.235-
N-Acetyl-L-tyrosineN-AcetyltyrosineME405003-C016576.343-
3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile-ME404846--6.665Single match found
OlanzapineOlanzapineME405012-C073226.67-
(±)-FuraneolFuraneolME404791--6.948No matches found
Indoxyl sulfateIndoxyl sulfateME404953--6.979-
Proline betaineProline betaineME405045-C10172 7.161-
DIBOA-Glc-ME404905--7.255No matches found
Hippuric acidHippuric acidME404947-C015867.288-
IndoleIndoleME404950-C004637.29-
Levulinic acidLevulinic acidME404963--7.699-
(2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sul...-ME404792--7.777No matches found
3,5-Dihydroxybenzoic acid3,5-Dihydroxybenzoic acidME404836--8.111-
PhenylacetylglycinePhenylacetylglycineME405031-C05598 8.193-
KyotorphinTyr-ArgME404956-C029938.263-
5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid-ME404857--8.47No matches found
2-tert-Butyl-1,4-benzenediol-ME404833--8.851No matches found
VanillinVanillinME405107-C00755 8.949-
PhenylacetaldehydePhenylacetaldehydeME405030-C006019.215-
D-Phenyllactic acidL-3-Phenyllactic acidME404918--9.223-
HexanoylglycineHexanoylglycineME404946--9.391-
Promethazine sulfoxide-ME405047--9.406Multiple matches found
TiglylcarnitineCAR 4:1;2MeME405090--9.426-
L-PhenylalaninePhenylalanineME404970-C00079 9.427-
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME405002-C035199.443-
Enviradene-ME404922-D040109.531No matches found
RisperidoneRisperidoneME405061-C06861 9.574-
Pipazethate-ME405036--9.616No matches found
Indolelactic acidIndolelactic acidME404952-C020439.693-
Indoleacrylic acidIndoleacrylic acidME404951--9.745-
Toloxatone -ME405091-D025599.75No matches found
3-Hydroxysebacic acid3-Hydroxysebacic acidME404840--9.751-
(±)-Camphoric acidCamphoric acidME404790--9.857Single match found
PropionylcarnitineCAR 3:0ME405048--9.878-
EcgonineEcgonineME404920-C108589.896-
QuercitrinQuercitrinME405057-C017509.959-
4-IndolecarbaldehydeIndole-4-carboxaldehydeME404852--9.986Single match found
CinnamoylglycineCinnamoylglycineME404890--9.989-


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