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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
1-Methylhistidine1-MethylhistidineME57593392105C011520.883-
2-Hydroxycinnamic acidtrans-o-Coumaric acidME575934637540C017721.949-
2-OxindoleIndolin-2-oneME575935321710C123126.695-
3-Phenylpropionitrile-ME57593612581NA5.927-
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME57593718189C029461.673-
4-Guanidinobutyric acid4-Guanidinobutanoic acidME575938500C010351.189-
4-Hydroxybenzaldehyde4-HydroxybenzaldehydeME575939126C006331.95-
4-Pyridoxic acid4-Pyridoxic acidME5759406723C008473.068-
5-Aminovaleric acid5-Aminopentanoic acidME575941138C004311.173-
8-HydroxyquinolineQuinolin-8-olME575942124490106C194345.886-
9-Methyluric acid9-Methyluric acidME575943108714NA1.877-
AcetylcholineAcetylcholineME5759446060C019960.954-
Acetyl-L-carnitineCAR 2:0ME5759457045767C025711.241-
BilirubinBilirubinME5759465280352C0048616.827-
CholineCholineME575947305C001140.887-
CortisolCortisolME575948657311C007358.457-
CreatineCreatineME575949586C003000.959-
CreatinineCreatinineME575950588C007910.96-
D-(+)-Pipecolinic acidPipecolic acidME575951736316NA1.19-
D-(+)-ProlineD-ProlineME5759524025C007630.969-
D-(+)-Pyroglutamic Acid-ME5759537405C018791.591-
DecanoylcarnitineCAR 10:0ME57595410245190C032999.713-
D-Erythro-sphingosine 1-phosphateSphingosine 1-phosphateME5759555283560C0612411.603-
DL-ArginineArginineME5759566322C000620.882-
DL-CarnitineCarnitineME57595710917C003180.906-
DL-GlutamineGlutamineME5759585961C000640.977-
DL-LysineLysineME5759595962C000470.794-
DL-StachydrineStachydrineME57596012358C101720.989-
DL-TryptophanTryptophanME5759619060C005255.885-
DL-α-Aminocaprylic acid-ME57596269522NA4.202-
D-SphingosineSphingosineME5759633613C0031911.53-
HexadecanamidePalmitamideME57596469421NA15.329-
HexanoylcarnitineCAR 6:0ME5759656426853NA7.282-
Hippuric acidHippuric acidME575966464C015866.479-
Hypoglycin A-ME5759679081C082875.503-
HypoxanthineHypoxanthineME575968790C002621.288-
Indole-3-acetic acidIndoleacetic acidME575969802C009548.089-
InosineInosineME5759706021C002943.303-
L(-)-CarnitineCarnitineME5759713612C003181.019-
L-(-)-MethionineMethionineME5759726137C000731.327-
L(+)-OrnithineOrnithineME5759733377C000770.794-
LeucylprolineLeu-ProME57597480817NA1.394-
L-HistidineHistidineME5759756274C001350.868-
L-IsoleucineIsoleucineME5759766306C004072.087-
L-KynurenineKynurenineME575977161166C003284.561-
L-NorleucineNorleucineME57597821236C019332.313-
L-PhenylalaninePhenylalanineME5759796140C000794.801-
L-ThreonineThreonineME5759806288C001880.896-
L-TyrosineTyrosineME5759816057C000821.949-
L-Tyrosine methyl esterMethyl tyrosinateME57598270652C034045.477-
N8-AcetylspermidineN8-AcetylspermidineME575983123689C010290.876-
N-AcetyldopamineN-AcetyldopamineME575984100526NA5.679-
N-Acetyl-L-leucineN-AcetylleucineME57598570912C027106.22-
N-AcetylornithineN-AcetylornithineME575986439232C004370.965-
N-AcetylserotoninN-AcetylserotoninME575987903C009786.774-
Nicotinic acidNicotinic acidME575988938C002531.026-
Nicotinuric acidNicotinuric acidME57598968499C053805.332-
N-Phenylacetylglutamine-ME575990306137C041486.513-
OleamideOleamideME5759915283387C1967015.451-
PalmitoylcarnitineCAR 16:0ME57599211953816C0299012.6-
PiperinePiperineME575993638024C0388211.094-
PyridoxinePyridoxineME5759941054C003145.428-
trans-3-Indoleacrylic acidtrans-3-Indoleacrylic acidME5759955375048C212835.885-
TrigonellineTrigonellineME5759965570C010040.956-
Uric acidUric acidME5759971175C003661.209-
Urocanic acidUrocanic acidME575998736715C007851.552-
ValineValineME5759996287C001831.283-
α-AspartylphenylalanineAsp-PheME57600093078NA5.961-
β-AlanineAlanineME576001239C000990.891-


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
(+/-)12(13)-DiHOME12,13-DiHOMEME57600253394649NA13.21-
1,3,7-Trimethyluric acid1,3,7-Trimethyluric acidME57600379437C163615.896-
1,7-Dimethyluric acid1,7-Dimethyluric acidME57600491611C163565.322-
2-Methylhippuric acid2-Methylhippuric acidME57600591637C015867.184-
3-Hydroxybutyric acid3-Hydroxybutyric acidME576006441C010892.108-
3-Indoxyl sulphateIndoxyl sulfateME57600710258NA6.679-
3-Methylxanthine3-MethylxanthineME57600870639C163574.549-
3-Phenyllactic acidPhenyllactic acidME5760093848C014797.311-
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME57601018189C029465.732-
4-Guanidinobutyric acid4-Guanidinobutanoic acidME576011500C010351.193-
4-Hydroxybutyric acid (GHB)-ME57601210413C019912.624-
CapryloylglycineCapryloylglycineME57601384290NA7.462-
Citric acidCitric acidME576014311C001581.524-
D-(+)-GalactoseGalactoseME576015439357C009840.906-
DL-4-Hydroxyphenyllactic acidHydroxyphenyllactic acidME5760169378C036725.884-
DL-ArginineArginineME576017232C023850.88-
DL-TryptophanTryptophanME5760189060C005255.887-
Glycodeoxycholic acidGlycodeoxycholic acidME5760193035026C0546410.353-
HexanoylglycineHexanoylglycineME57602099463NA6.221-
Indole-3-lactic acidIndole-3-lactic acidME576021676157C020437.523-
Isovanillic acid3-Hydroxy-4-methoxybenzoic acidME57602212575NA7.735-
Levulinic acidLevulinic acidME57602311579NA3.821-
L-HistidineHistidineME5760246274C001350.88-
L-PhenylalaninePhenylalanineME5760256140C000794.823-
L-TyrosineTyrosineME5760266057C000821.964-
N-IsovalerylglycineIsovalerylglycineME576027546304NA5.508-
N-Phenylacetylglutamine-ME57602892258C041486.513-
Pantothenic acidPantothenic acidME5760296613C008645.406-
Succinic acidSuccinic acidME5760301110C000422.021-
UridineUridineME5760316029C002991.183-
VanillinVanillinME5760321183C007557.243-
α-AspartylphenylalanineAsp-PheME57603393078NA5.964-


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