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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
SpermidineSpermidineME412834-C003150.729-
1-Methylhistamine1-MethylhistamineME412579-C051270.73-
Amidosulfonic acid-ME412631--0.73No matches found
PutrescinePutrescineME412817-C001340.73-
HistamineHistamineME412711-C00388 0.736-
PhenylhydrazinePhenylhydrazineME412795-C023040.742-
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructoseFructosyllysineME412562--0.753No matches found
L-LysineLysineME412729-C00047 0.755-
VigabatrinVigabatrinME412871-C075000.757-
ProlineProlineME412807-C001480.759-
L-ProlinamideMethionine (S)-S-oxideME412734-C197810.762-
Trifluoroacetic acidTrifluoroacetic acidME412862--0.798No matches found
N1-AcetylspermidineN1-AcetylspermidineME412759-C00612 0.822-
L-HistidineHistidineME412728-C001350.832-
S-2-Propenyl propanethioate-ME412825--0.855No matches found
L-ArginineArginineME412721-C00062 0.867-
CholineCholineME412649-C001140.868-
2,2'-Iminodipropanol-ME412581-D089060.872No matches found
L-GlutamineGlutamineME412727-C00064 0.874-
TaurineTaurineME412843-C00245 0.875-
L-SerineSerineME412735-C00065 0.877-
L-ThreonineThreonineME412736-C001880.877-
CreatinineCreatinineME412661-C007910.886-
L-CarnitineCarnitineME412723--0.886-
N-AcetylserineN-AcetylserineME412767--0.886-
CitrullineCitrullineME412657-C00327 0.888-
Gluconic acidGluconic acidME412695-C002570.888-
Pyrogallol1,2,3-TrihydroxybenzeneME412818-C011080.888-
GalactitolGalactitolME412693-C016970.89-
D-Glucuronic acidGlucuronic acidME412667-C00191 0.892-
D-MannoseMannoseME412677-C00936 0.893-
TrimethadioneTrimethadioneME412863--0.897-
Diethyl pyrocarbonateDiethyl dicarbonateME412671-C115920.905No matches found
SucroseSucroseME412840-C000890.908-
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME412576-C012340.909-
D-​Xylonic acid-ME412663-C00502 0.91No matches found
Threonic acidThreonic acidME412850-C016200.911-
N-a-Acetyl-L-arginineN-AcetylarginineME412761--0.916-
CreatineCreatineME412660-C003000.918-
HexanamideHexanamideME412708--0.918No matches found
4-Trimethylammoniobutanoic acid3-DehydroxycarnitineME412618-C011810.92-
Glu-GlyGlu-GlyME412696--0.92-
AllantoinAllantoinME412629-C01551 0.921-
L-ValineValineME412740-C00183 0.926-
MuscimolMuscimolME412758-C083110.928No matches found
N-gamma-Glutamylglutaminegamma-GlutamylglutamineME412769--0.93No matches found
Ribulose-5-phosphateRibulose 5-phosphateME412823-C001990.931-
3-Mercaptohexyl butyrate3-Mercaptohexyl butanoateME412606--0.932No matches found
AcetylglycineN-AcetylglycineME412626--0.932-
D-ProlineD-ProlineME412682-C00763 0.932-
L-AsparagineAsparagineME412722-C001520.932-
EctoineEctoineME412684-C06231 0.935-
GlutamylserineGlu-SerME412699--0.935-
PregabalinPregabalinME412804--0.935-
RibothymidineRibothymidineME412822--0.935-
Ascorbic acid 2-sulfateAscorbic acid 2-sulfateME412635--0.938Single match found
GlycerolGlycerolME412702-C001160.938-
Itaconic acidItaconic acidME412718-C004900.94-
Thiomorpholine 3-carboxylateThiomorpholine-3-carboxylic acidME412849-C039010.94-
N2-AcetylornithineN-AcetylornithineME412760-C004370.945-
UracilUracilME412866-C00106 0.949-
N-AcetyltaurineN-AcetyltaurineME412768--0.951-
HypoxanthineHypoxanthineME412712-C002620.956-
2-Ketobutyric acid3-Methyl pyruvic acidME412592-C00109 0.957-
4-Hydroxycinnamic acidcis-p-Coumaric acidME412614-C008110.96-
Phosphoric acidPhosphoric acidME412796-C000090.962-
2,4,6-Octatriyn-1-ol-ME412582--0.965No matches found
PurinePurineME412816-C155870.965-
L-TyrosineTyrosineME412737-C000820.967-
4-Hydroxy-5-methyl-3(2H)-thiophenone-ME412612--0.978No matches found
2-Acetyl-4-methylpyridine-ME412585--0.979No matches found
4-Methylene-L-glutamine4-Methylene-glutamineME412616-C011090.987-
Phenotype 1-ME412547--11
4-Vinylphenol sulfate4-HydroxystyreneME412619--10.027-
ClozapineClozapineME412658-C0692410.063-
Bevenopran-ME412640-D1034910.067No matches found
2-Dodecylbenzenesulfonic acid2-Dodecylbenzenesulfonic acidME412587--10.132-
Salicylic acidSalicylic acidME412827-C00805 10.164-
AstilbinDihydroquercetin 3-rhamnosideME412637-C17449 10.167No matches found
QuetiapineQuetiapineME412821-C0739710.197-
Clozapine N-oxide-ME412659--10.24Single match found
PivagabinePivagabineME412801-D0734210.242No matches found
Octanoylglucuronide-ME412774-C0303310.302No matches found
Glycerol tributanoateTG 4:0/4:0/4:0ME412703-C1387010.325-
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-...-ME412586-C05252 10.342No matches found
cis-4-Decenedioic acid4Z-Decenedioic acidME412654--10.346-
Dibutyl malate-ME412669--10.358No matches found
Fenethazine-ME412689--10.414No matches found
LusitanicosideLusitanicosideME412739-C10474 10.417-
trans-PiceidPiceidME412858-C1027510.418-
2-HexenoylcarnitineCAR 6:1ME412590--10.423-
DaidzeinDaidzeinME412665-C10208 10.471-
Dihydroroseoside-ME412674--10.481Single match found
3-Tert-Butyladipic acidSebacic acidME412610--10.534-
3-Hydroxytetradecanedioic acid3-Hydroxy-tetradecanedioic acidME412604--10.569-
Promazine 5-sulfoxide-ME412809--10.604No matches found
CID 12910457-ME412651--10.644No matches found
2,6-Di-tert-butyl-1,4-benzenediol2,6-Di-tert-butyl-1,4-benzenediolME412583--10.716No matches found
PicrocrocinPicrocrocinME412797--10.718-
Dihydromethysticin-ME412673-C0992610.741No matches found
BisoprololBisoprololME412642-C06852 10.747-
PropofolPropofolME412812--10.761-
MenadioneMenadioneME412751-C0537710.767-
Sulfoglycolithocholate(2-)Sulfoglycolithocholic acidME412841--10.797-
TetrahydrocortisolTetrahydrocortisolME412847-C05465 10.816-
Ethyl vanillin isobutyrate-ME412687--10.822No matches found
Butopyronoxyl-ME412643--10.852No matches found
AlanylglycineAla-GlyME412628--1.088-
ChlorpromazineChlorpromazineME412647-C0690610.888-
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybe...Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoateME412754--10.891-
Sorbitan laurate-ME412832--10.905No matches found
Paucine-ME412790-C03002 10.918No matches found
MenadiolMenadiolME412750-C0712610.922-
Lunacalcipol-ME412738-D0992810.924No matches found
6-Hydroxypseudooxynicotine6-HydroxypseudooxynicotineME412622-C01297 10.926-
ArtemetherArtemetherME412633--10.927-
2-Octanamidoacetic acidCapryloylglycineME412594--10.953-
Anetholetrans-AnetholeME412632--10.96-
GenisteinGenisteinME412694-C0656310.965-
PentamidinePentamidineME412792-C07420 10.967-
Floionolic acidPhloionolic acidME412690-C19621 11.001-
Traumatic acidTraumatic acidME412859-C1630811.012-
Acetyl tributyl citrateRetinoic acidME412625-C0077711.027-
Plazomicin-ME412803--11.074No matches found
Westiellamide-ME412872-C1573911.078No matches found
Soyasaponin ISoyasaponin IME412833-C0898311.1-
TraumatinTraumatinME412860-C16309 11.128-
Palmitic acidPalmitic acidME412785-C00249 11.137-
trans-2-DodecenoylcarnitineCAR 12:1(2E)ME412856--11.151No matches found
Probucol-ME412805-C0737311.194No matches found
3-Carboxy-4-methyl-5-propyl-2-furanpropionate-ME412600--11.232Single match found
Dodecanedioic acidDodecanedioic acidME412679-C0267811.235-
(+)-CalycanthineCalycanthineME412550-C1057311.236No matches found
PalmitoylethanolamidePalmitoyl-EAME412788-C1651211.258-
CID 134693179-ME412652--11.288No matches found
CascarillinCascarillinME412644-C0907111.317-
3-Hydroxytetradecanoyl carnitine-ME412605--11.324No matches found
ZeranolZeranolME412874-C1475211.352No matches found
3, 5-TetradecadiencarnitineCAR 14:2(3,5)ME412598--11.362-
Palmitic amidePalmitamideME412786--11.374-
MexiletineMexiletineME412756-C07220 11.45-
SalbutamolSalbutamolME412826-C11770 11.453-
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-m...-ME412561--11.462No matches found
10-HDA-ME412563--11.499Single match found
Tylvalosin-ME412865-D1003211.603No matches found
cis-5-TetradecenoylcarnitineCAR 14:1ME412655--11.604-
Tridecanedioic acidTridecanedioic acidME412861--11.617-
ValeroidineValeroidineME412868--11.637-
SecoisolariciresinolSecoisolariciresinolME412831-C18167 11.699-
Glycocholic acidGlycocholic acidME412704-C01921 11.711-
NabiloneNabiloneME412762--11.727-
Cholic acidCholic acidME412648-C00695 11.728-
SecobarbitalSecobarbitalME412830--11.747-
OctadecanamideStearamideME412773-C13846 11.772-
TentoxinTentoxinME412844-C0844111.778-
MinaprineMinaprineME412757--11.782No matches found
OleoylethanolamideOleoyl-EAME412779--11.802-
Methyl jasmonateMethyl jasmonateME412755-C11512 11.827-
Chenodeoxycholic acidChenodeoxycholic acidME412646-C0252811.831-
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinolTHC carboxylic acidME412567--11.838No matches found
(R)-3-Hydroxydecanoic acid3R-hydroxydecanoic acidME412558--11.839-
Protodioscin-ME412814-C08907 11.888No matches found
Loxoprofen-ME412732-D0814911.924No matches found
Tetradecanedioic acidTetradecanedioic acidME412846--11.94-
trans-Hexadec-2-enoyl carnitineCAR 16:1(2E)ME412857--11.955-
(S)-9-Hydroxy-10-undecenoic acid(S)-9-Hydroxy-10-undecenoic acidME412560--11.968-
OxybuprocaineOxybuprocaineME412784--11.974No matches found
(S)-10,16-Dihydroxyhexadecanoic acid-ME412559-C0828512.004No matches found
Prostaglandin G2 2-glyceryl Ester-ME412813--12.041Single match found
N-Stearoyl tyrosineN-Stearoyl tyrosineME412772--12.087-
12(S)-Leukotriene B412-epi-LTB4ME412569-C04853 12.105-
Dibutyl phthalateDibutyl phthalateME412670-C1421412.117-
OleandolideOleandolideME412777-C1199012.128-
Sphingosine 1-phosphateSphingosine 1-phosphateME412836-C0612412.148-
TroleandomycinTroleandomycinME412864-C1275312.157-
Cedefingol-ME412645-D0341912.251No matches found
12,13-DiHODE12,13-DiHODEME412570--12.292-
Oleic acidOleic acidME412778-C0071212.294-
Sphinganine 1-phosphateSphinganine 1-phosphateME412835-C0112012.296-
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)LPC 20:5(5Z,8Z,11Z,14Z,17Z)/0:0ME412744-C04230 12.317No matches found
Ciclesonide-ME412650--12.319No matches found
12-Hydroxydodecanoic acid12-Hydroxy lauric acidME412571-C0831712.375-
Dolichol phosphate-ME412680-C00110 12.409No matches found
19,20-DiHDPA19,20-DiHDPEME412575--12.436-
PS(16:0/16:1(9Z))PS 16:0/16:1(9Z)ME412815--12.437No matches found
LysoPC(16:1(9Z)/0:0)LPC 16:1(9Z)/0:0ME412742-C04230 12.438No matches found
all-trans-Retinoic acidRetinoic acidME412630-C0077712.469-
StearoylcarnitineCAR 18:0ME412837--12.568-
Hexadecanedioic acidHexadecanedioic acidME412707-C1961512.576-
1-Octadecanoyl-sn-glycero-3-phosphoethanolamineLPE 18:0/0:0ME412580--12.577-
LopinavirLopinavirME412731-C1287112.584No matches found
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)LPE 20:4(5Z,8Z,11Z,14Z)/0:0ME412749--12.636No matches found
LysoPC(18:2(9Z,12Z)/0:0)LPC 18:2(9Z,12Z)/0:0ME412743--12.668No matches found
1-Arachidonoyl-sn-glycero-3-phosphocholineLPC 20:4/0:0ME412577--12.669-
A-12(13)-EpODEalpha-12(13)-EpODEME412624--12.738-
Prohydrojasmon-ME412806-C1853812.795No matches found
3-Oxotetradecanoic acid3-Oxotetradecanoic acidME412608--12.827-
9(S)-HPODE9S-HpODEME412623-C14827 12.856-
12(S)-HPETE12S-HpETEME412568--12.873-
1-Hexadecanoyl-sn-glycero-3-phosphoethanolamineLPE 16:0ME412578--12.898-
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)LPC 22:5(7Z,10Z,13Z,16Z,19Z)/0:0ME412745-C04230 13.003No matches found
LysoPC(0:0/18:1(9Z))LPC 0:0/18:1(9Z)ME412741--13.017No matches found
LysoPE(18:1(9Z)/0:0)LPE 18:1(9Z)/0:0ME412748--13.098No matches found
(R)-3-Hydroxy myristic acid-ME412556--13.145Multiple matches found
LysoPC(P-16:0/0:0)LPC P-16:0ME412746--13.174No matches found
11,12-Epoxyeicosatrienoic acid11,12-EpETrEME412565--13.202-
Dihexyverine-ME412672-D0782113.334No matches found
LysoPC(P-18:0/0:0)LPC P-18:0ME412747--13.406No matches found
13-HODE13-HODEME412573--13.445-
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME412791--13.447-
20-Hydroxyeicosatetraenoic acid20-HETEME412584-C14748 13.508-
GlutamylthreonineGlu-ThrME412700--1.351-
12-Hydroxystearic acid12-Hydroxy stearic acidME412572--13.559-
TetraacetylethylenediamineTetraacetylethylenediamineME412845--1.357-
10-Nitrolinoleic acid10-Nitrolinoleic acidME412564-C13800 13.733-
Pimilprost-ME412798-D0118813.755No matches found
ValineValineME412869-C001831.379-
Platelet-activating factor-ME412802--13.826No matches found
16-Hydroxy hexadecanoic acidJuniperic acidME412574-C1821813.9-
Ascorbic acidVitamin CME412634-C01041 1.402-
DL-GlutamateGlutamic acidME412676-C003021.403-
Glutamylglutamic acidGlu-GluME412697-C01425 1.403-
2-Keto-6-acetamidocaproate2-Keto-6-acetamidocaproic acidME412591-C055481.415-
MethacholineMethacholineME412753-C07471 1.417-
CytosineCytosineME412662-C003801.419-
(±)-2,6-Dimethyl-5-heptenal-ME412551--1.421No matches found
3-Methylcyclohexanethiol-ME412607--1.421No matches found
FagomineFagomineME412688-C10144 1.421-
N-AcetylglutamineN-AcetylglutamineME412763--1.421-
GlycylprolineGly-ProME412706--1.422-
L-AcetylcarnitineCAR 2:0ME412720-C02571 1.423-
Tranexamic AcidTranexamic acidME412855-C125351.423-
2-Oxoglutaric acid2-Oxoglutaric acidME412595-C00109 1.424-
Adenosine monophosphateAMPME412627-C00020 1.424-
Docosahexaenoic acidDocosahexaenoic acidME412678-C06429 14.245-
Pipecolic acidPipecolic acidME412800-C004081.425-
Glutaric acidGlutaric acidME412701-C004891.426-
Glycyl-L-leucineGly-LeuME412705-C021551.426-
L-MethionineMethionineME412730-C00073 1.43-
MeprobamateMeprobamateME412752--1.432-
Nicotinic acidNicotinic acidME412770-C002531.433-
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME412611-C010351.436-
Aspartyl-L-prolineAsp-ProME412636--1.437-
Palmitoleic acidPalmitoleic acidME412787-C08362 14.37-
Uric acidUric acidME412867-C003661.445-
OleamideOleamideME412776-C1967014.558-
2-Ethyl-4,5-dimethylthiazole2-Ethyl-4,5-dimethylthiazoleME412588--1.461No matches found
SuprofenSuprofenME412842-C073201.5-
Citric acidCitric acidME412656-C001581.526-
Oxoglutaric acid2-Oxoglutaric acidME412783-C000261.526-
Avocadene 1-acetate-ME412638--1.53No matches found
2-Furoic acid2-Furoic acidME412589-C015461.533-
Formiminoglutamic acidFormiminoglutamic acidME412691-C004391.585-
Ophthalmic acidOphthalmic acidME412780--1.59-
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid-ME412601--1.6Single match found
4-Oxo-L-proline4-Oxo-prolineME412617-C018771.623-
11-Aminoundecanoic acid11-Aminoundecanoic acidME412566-C193251.633-
BilirubinBilirubinME412641-C0048616.685-
AzelnidipineAzelnidipineME412639-D0114516.69No matches found
Oxoadipic acidOxoadipic acidME412782-C003221.741-
XanthineXanthineME412873-C003851.757-
dacisteine-ME412664--1.79No matches found
(R)-3-hydroxybutyrylcarnitineCAR 4:0;3OHME412557--1.792No matches found
Fumaric acidFumaric acidME412692-C001221.803-
Succinic anhydrideSuccinic anhydrideME412839-C195241.863-
Oxidized glutathioneOxidized glutathioneME412781-C00127 1.932-
Succinic acidSuccinic acidME412838-C000421.939-
Phenotype 2-ME412548--22
Diphenol glucuronide-ME412675--2.008No matches found
N-Acetyl-L-alanineN-AcetylalanineME412764--2.068-
3-Hydroxymethylglutaric acid3-Hydroxymethylglutaric acidME412602-C03761 2.226-
2-Tetrahydrothiopheneacetic acid2-Tetrahydrothiopheneacetic acidME412597-C110722.461-
DeoxyuridineDeoxyuridineME412666-C005262.611-
2-Methyl-5-nitroaniline5-Nitro-o-toluidineME412593--2.692Single match found
S-AllylcysteineS-AllylcysteineME412829--2.71-
Phenotype 3-ME412549--33
GlutamylmethionineGlu-MetME412698--4.012-
IsobutyrylglycineIsobutyrylglycineME412717--4.13-
Pyrogallol-2-O-sulphatePyrogallol 2-sulfateME412819--4.399No matches found
ThymineThymineME412852-C001784.464-
ThymidineThymidineME412851-C002144.624-
Ethyl glucuronideEthyl glucuronideME412686--5.165-
5-Sulfosalicylic acid5-Sulfosalicylic acidME412621-C161995.301-
Salicyluric acidSalicyluric acidME412828-C07588 5.346-
(±)-2-Hydroxy-4-(methylthio)butanoic acid2-Hydroxy-4-(methylthio)butanoic acidME412552--5.43Single match found
Leucyl-GlutamateLeu-GluME412724--5.911-
4-Hydroxybenzenesulfonic acid4-Hydroxybenzenesulfonic acidME412613--5.923-
TheophyllineTheophyllineME412848-C071306.026-
ParaldehydeParaldehydeME412789-C07834 6.094-
LeucylprolineLeu-ProME412725--6.184-
N-IsovalerylglycineIsovalerylglycineME412771--6.235-
N-Acetyl-L-tyrosineN-AcetyltyrosineME412766-C016576.343-
3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile-ME412609--6.665Single match found
OlanzapineOlanzapineME412775-C073226.67-
(±)-FuraneolFuraneolME412554--6.948No matches found
Indoxyl sulfateIndoxyl sulfateME412716--6.979-
Proline betaineProline betaineME412808-C10172 7.161-
DIBOA-Glc-ME412668--7.255No matches found
Hippuric acidHippuric acidME412710-C015867.288-
IndoleIndoleME412713-C004637.29-
Levulinic acidLevulinic acidME412726--7.699-
(2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sul...-ME412555--7.777No matches found
3,5-Dihydroxybenzoic acid3,5-Dihydroxybenzoic acidME412599--8.111-
PhenylacetylglycinePhenylacetylglycineME412794-C05598 8.193-
KyotorphinTyr-ArgME412719-C029938.263-
5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid-ME412620--8.47No matches found
2-tert-Butyl-1,4-benzenediol-ME412596--8.851No matches found
VanillinVanillinME412870-C00755 8.949-
PhenylacetaldehydePhenylacetaldehydeME412793-C006019.215-
D-Phenyllactic acidL-3-Phenyllactic acidME412681--9.223-
HexanoylglycineHexanoylglycineME412709--9.391-
Promethazine sulfoxide-ME412810--9.406Multiple matches found
TiglylcarnitineCAR 4:1;2MeME412853--9.426-
L-PhenylalaninePhenylalanineME412733-C00079 9.427-
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME412765-C035199.443-
Enviradene-ME412685-D040109.531No matches found
RisperidoneRisperidoneME412824-C06861 9.574-
Pipazethate-ME412799--9.616No matches found
Indolelactic acidIndolelactic acidME412715-C020439.693-
Indoleacrylic acidIndoleacrylic acidME412714--9.745-
Toloxatone -ME412854-D025599.75No matches found
3-Hydroxysebacic acid3-Hydroxysebacic acidME412603--9.751-
(±)-Camphoric acidCamphoric acidME412553--9.857Single match found
PropionylcarnitineCAR 3:0ME412811--9.878-
EcgonineEcgonineME412683-C108589.896-
QuercitrinQuercitrinME412820-C017509.959-
4-IndolecarbaldehydeIndole-4-carboxaldehydeME412615--9.986Single match found
CinnamoylglycineCinnamoylglycineME412653--9.989-


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