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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
2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE)LeucineME2069636106-1.581-
3-HYDROXY-3-METHYL-GLUTARIC ACID3-Hydroxymethylglutaric acidME2069641662-1.592-
3-INDOLEACETIC ACIDIndoleacetic acidME206965802-6.824-
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME206966126-4.907-
4-METHYL-2-OXOPENTANOATEKetoleucineME20696770-4.746-
4-PYRIDOXIC ACID4-Pyridoxic acidME2069686723-1.857-
5-OXOPROLINEPyroglutamic acidME2069697405-1.23-
ACONITIC ACIDcis-Aconitic acidME206970444212-1.112-
ADIPIC ACIDAdipic acidME206971196-3.53-
ARACHIDIC ACIDArachidic acidME20697210467-23.55-
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME206973445638-22.549-
CITRAMALIC ACIDCitramalic acidME206974441696-1.374-
CITRIC ACIDCitric acidME206975311-0.985-
CORTICOSTERONECorticosteroneME2069765753-15.341-
CYTIDINECytidineME2069776175-0.852-
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)Methyl beta-D-galactosideME20697894214-0.874-
D-GLUCURONIC ACIDGlucuronic acidME20697994715-0.871-
EDTAEdetic acidME2069806049-0.815-
ELAIDIC ACIDElaidic acidME206981637517-22.89-
GLUTAMINEGlutamineME2069825961-0.663-
HIPPURIC ACIDHippuric acidME206983464-4.768-
ISOLEUCINEIsoleucineME2069846306-1.522-
ITACONIC ACIDItaconic acidME206985811-0.953-
L-ASCORBIC ACIDVitamin CME20698654670067-1.298-
L-HISTIDINEHistidineME2069876274-0.746-
LINOLEIC ACIDLinoleic acidME2069885280450-22.687-
MALATEMalic acidME206989222656-0.863-
METHIONINEMethionineME2069906137-0.938-
MYRISTIC ACIDMyristic acidME20699111005-22.414-
N-ACETYL-DL-METHIONINEN-AcetylmethionineME206993448580-4.032-
N-ACETYL-D-TRYPTOPHANN-Acetyl-D-tryptophanME206992439917-7.898-
N-ACETYLGLYCINEN-AcetylglycineME2069951097-0.921-
N-ACETYL-L-ALANINEN-AcetylalanineME20699488064-1.479-
N-ACETYLLEUCINEN-AcetylleucineME20699675619-7.293-
N-ALPHA-ACETYL-L-ASPARAGINE (M-H)N-AcetylasparagineME20699799715-0.763-
O-ACETYLSERINEO-AcetylserineME20699899478-0.855-
PANTOTHENIC ACIDPantothenic acidME2069996613-3.241-
PHENYLACETIC ACIDPhenylacetic acidME207000999-3.777-
PYRUVIC ACIDPyruvic acidME2070011060-0.883-
RAFFINOSERaffinoseME207002439242-0.711-
RETINOIC ACIDRetinoic acidME207003444795-22.533-
RIBOFLAVIN (VITAMIN B2)RiboflavinME207004493570-7.558-
S-ADENOSYLHOMOCYSTEINES-AdenosylhomocysteineME207005439155-1.425-
STACHYOSE (M-H)StachyoseME207006439531-0.752-
STEARIC ACIDStearic acidME2070075281-23.172-
SUCCINATESuccinic acidME2070081110-1.292-
THYMIDINEThymidineME2070095789-2.716-
TRYPTOPHANTryptophanME2070106305-3.554-
TYROSINETyrosineME2070116057-1.301-
URIC ACIDUric acidME2070121175-0.998-
URIDINE (M-H)UridineME2070136029-1.327-
URSODIOL-2 WATERUrsodeoxycholic acidME20701431401-21.656-
VALINEValineME2070156287-0.887-
XANTHINEXanthineME2070161188-1.267-
XANTHOSINEXanthosineME20701764959-2.25-


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-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID1-Aminocyclopropanecarboxylic acidME207018535-0.967-
1-METHYLADENOSINE1-MethyladenosineME20701927476-2.968-
3-HYDROXYBENZYL ALCOHOL3-Hydroxybenzyl alcoholME207020102-5.643-
3-INDOLEACETIC ACIDIndoleacetic acidME207021802-6.826-
3-METHOXYTYROSINE3-MethoxytyrosineME2070229307-2.056-
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME20702318189-1.797-
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME207024500-0.889-
5?-DEOXY-5?-(METHYLTHIO)ADENOSINE5'-MethylthioadenosineME207027439176-4.429-
5-HYDROXYINDOLEACETIC ACID5-Hydroxyindoleacetic acidME2070251826-4.218-
5-OXOPROLINEPyroglutamic acidME2070267405-1.128-
ADENOSINEAdenosineME20702860961-1.75-
ASPARAGINEAsparagineME2070296267-0.659-
CAFFEINECaffeineME2070302519-5.836-
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME207031445638-22.486-
CITRIC ACIDCitric acidME207032311-1.01-
CORTICOSTERONECorticosteroneME2070335753-15.341-
CYTIDINE (M+H)CytidineME2070346175-0.832-
DEHYDROASCORBIC ACIDL-Dehydroascorbic acidME207037440667-0.919-
DEOXYCYTIDINEDeoxycytidineME20703813711-0.928-
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)Methyl beta-D-galactosideME20703594214-0.863-
DIOCTYL PHTHALATE (M+H)Dioctyl phthalateME2070398346-23.062-
D-ORNITHINE C00515OrnithineME2070366262-0.513-
ELAIDIC ACIDElaidic acidME207040637517-22.754-
FERULIC ACIDtrans-Ferulic acidME207041445858-7.881-
GUANINEGuanineME207042764-0.971-
HIPPURIC ACIDHippuric acidME207043464-4.777-
HYPOXANTHINEHypoxanthineME207044790-1.045-
ISOLEUCINEIsoleucineME2070456306-1.485-
KYNURENINEKynurenineME207046161166-2.172-
L-CARNITINECarnitineME20704710917-0.764-
LINOLEIC ACIDLinoleic acidME2070505280450-22.602-
L-NORLEUCINENorleucineME20704821236-1.582-
L-THYROXINEThyroxineME2070495819-16.103-
LYSINELysineME2070515962-0.512-
METHIONINEMethionineME2070526137-0.971-
METHYL JASMONATE (M+H)Methyl jasmonateME2070535281929-15.962-
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME207055185-1.153-
N-ACETYL-DL-METHIONINEN-AcetylmethionineME207056448580-4.036-
N-ACETYL-D-TRYPTOPHANN-Acetyl-D-tryptophanME207054439917-7.895-
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME20705765065-0.935-
N-ACETYLLEUCINEN-AcetylleucineME20705875619-7.273-
NICOTINAMIDENiacinamideME207059936-1.111-
O-ACETYLSERINEO-AcetylserineME20706099478-0.795-
OPHTHALMIC ACIDOphthalmic acidME2070617018721-1.014-
PANTOTHENIC ACIDPantothenic acidME2070626613-3.246-
QUINOLIN-2-OL2-HydroxyquinolineME2070636038-4.321-
RAFFINOSERaffinoseME207064439242-0.727-
RETINOIC ACIDRetinoic acidME207065444795-22.477-
RIBOFLAVIN (VITAMIN B2)RiboflavinME207066493570-7.551-
SALICYLAMIDESalicylamideME2070675147-5.332-
SORBITOL (M+H)SorbitolME2070685780-0.724-
SPERMIDINESpermidineME2070691102-0.546-
STACHYOSE (M+H)StachyoseME207070439531-0.785-
THYMIDINE (M+H)ThymidineME2070715789-2.707-
TRYPTOPHANTryptophanME2070726305-3.554-
TYROSINETyrosineME2070736057-1.296-
URIC ACIDUric acidME2070741175-1-
URIDINE (M+H)UridineME2070756029-1.305-
VALINEValineME2070766287-0.866-
XANTHINEXanthineME2070771188-1.206-
XANTHOSINEXanthosineME20707864959-2.248-
XANTHURENIC ACIDXanthurenic acidME2070795699-4.533-


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