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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
GLUTAMINEGlutamineME2069825961-0.663146.0681
RAFFINOSERaffinoseME207002439242-0.711504.1675
L-HISTIDINEHistidineME2069876274-0.746155.0682
STACHYOSE (M-H)StachyoseME207006439531-0.752666.2207
N-ALPHA-ACETYL-L-ASPARAGINE (M-H)N-AcetylasparagineME20699799715-0.763174.0625
EDTAEdetic acidME2069806049-0.815292.0917
CYTIDINECytidineME2069776175-0.852243.0847
O-ACETYLSERINEO-AcetylserineME20699899478-0.855147.052
MALATEMalic acidME206989222656-0.863134.0216
D-GLUCURONIC ACIDGlucuronic acidME20697994715-0.871194.041
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)Methyl beta-D-galactosideME20697894214-0.874194.0786
PYRUVIC ACIDPyruvic acidME2070011060-0.88388.0157
VALINEValineME2070156287-0.887117.0784
N-ACETYLGLYCINEN-AcetylglycineME2069951097-0.921117.0415
METHIONINEMethionineME2069906137-0.938149.05
ITACONIC ACIDItaconic acidME206985811-0.953130.0268
CITRIC ACIDCitric acidME206975311-0.985192.0271
URIC ACIDUric acidME2070121175-0.998168.0286
ACONITIC ACIDcis-Aconitic acidME206970444212-1.112174.0165
5-OXOPROLINEPyroglutamic acidME2069697405-1.23129.0425
XANTHINEXanthineME2070161188-1.267152.0334
SUCCINATESuccinic acidME2070081110-1.292118.0271
L-ASCORBIC ACIDVitamin CME20698654670067-1.298176.0319
TYROSINETyrosineME2070116057-1.301181.0733
URIDINE (M-H)UridineME2070136029-1.327244.0692
CITRAMALIC ACIDCitramalic acidME206974441696-1.374148.037
S-ADENOSYLHOMOCYSTEINES-AdenosylhomocysteineME207005439155-1.425384.1189
N-ACETYL-L-ALANINEN-AcetylalanineME20699488064-1.479131.0581
ISOLEUCINEIsoleucineME2069846306-1.522131.0934
CORTICOSTERONECorticosteroneME2069765753-15.341346.2148
2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE)LeucineME2069636106-1.581131.0946
3-HYDROXY-3-METHYL-GLUTARIC ACID3-Hydroxymethylglutaric acidME2069641662-1.592162.0522
4-PYRIDOXIC ACID4-Pyridoxic acidME2069686723-1.857183.0528
URSODIOL-2 WATERUrsodeoxycholic acidME20701431401-21.656392.2918
MYRISTIC ACIDMyristic acidME20699111005-22.414228.2093
XANTHOSINEXanthosineME20701764959-2.25284.0758
RETINOIC ACIDRetinoic acidME207003444795-22.533300.2062
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME206973445638-22.549254.2252
LINOLEIC ACIDLinoleic acidME2069885280450-22.687280.2408
ELAIDIC ACIDElaidic acidME206981637517-22.89282.2563
STEARIC ACIDStearic acidME2070075281-23.172284.2721
ARACHIDIC ACIDArachidic acidME20697210467-23.55312.3032
THYMIDINEThymidineME2070095789-2.716242.0904
PANTOTHENIC ACIDPantothenic acidME2069996613-3.241219.1108
ADIPIC ACIDAdipic acidME206971196-3.53146.0571
TRYPTOPHANTryptophanME2070106305-3.554204.0892
PHENYLACETIC ACIDPhenylacetic acidME207000999-3.777136.0522
N-ACETYL-DL-METHIONINEN-AcetylmethionineME206993448580-4.032191.0609
4-METHYL-2-OXOPENTANOATEKetoleucineME20696770-4.746130.0634
HIPPURIC ACIDHippuric acidME206983464-4.768179.0579
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME206966126-4.907122.036
3-INDOLEACETIC ACIDIndoleacetic acidME206965802-6.824175.0628
N-ACETYLLEUCINEN-AcetylleucineME20699675619-7.293173.105
RIBOFLAVIN (VITAMIN B2)RiboflavinME207004493570-7.558376.1397
N-ACETYL-D-TRYPTOPHANN-Acetyl-D-tryptophanME206992439917-7.898246.1005


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
LYSINELysineME2070515962-0.512146.1056
D-ORNITHINE C00515OrnithineME2070366262-0.513132.0897
SPERMIDINESpermidineME2070691102-0.546145.1578
ASPARAGINEAsparagineME2070296267-0.659132.0545
SORBITOL (M+H)SorbitolME2070685780-0.724182.0802
RAFFINOSERaffinoseME207064439242-0.727504.1691
L-CARNITINECarnitineME20704710917-0.764161.1061
STACHYOSE (M+H)StachyoseME207070439531-0.785666.2212
O-ACETYLSERINEO-AcetylserineME20706099478-0.795147.0538
CYTIDINE (M+H)CytidineME2070346175-0.832243.0833
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)Methyl beta-D-galactosideME20703594214-0.863194.0775
VALINEValineME2070766287-0.866117.0782
4-GUANIDINOBUTANOATE4-Guanidinobutanoic acidME207024500-0.889145.0856
DEHYDROASCORBIC ACIDL-Dehydroascorbic acidME207037440667-0.919174.0148
DEOXYCYTIDINEDeoxycytidineME20703813711-0.928227.0888
N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidME20705765065-0.935175.048
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID1-Aminocyclopropanecarboxylic acidME207018535-0.967101.0475
GUANINEGuanineME207042764-0.971151.0486
METHIONINEMethionineME2070526137-0.971149.0515
URIC ACIDUric acidME2070741175-1168.029
CITRIC ACIDCitric acidME207032311-1.01192.0273
OPHTHALMIC ACIDOphthalmic acidME2070617018721-1.014289.125
HYPOXANTHINEHypoxanthineME207044790-1.045136.0394
NICOTINAMIDENiacinamideME207059936-1.111122.0488
5-OXOPROLINEPyroglutamic acidME2070267405-1.128129.0437
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME207055185-1.153189.0626
XANTHINEXanthineME2070771188-1.206152.0336
TYROSINETyrosineME2070736057-1.296181.0743
URIDINE (M+H)UridineME2070756029-1.305244.0712
ISOLEUCINEIsoleucineME2070456306-1.485131.0948
CORTICOSTERONECorticosteroneME2070335753-15.341346.2144
L-NORLEUCINENorleucineME20704821236-1.582131.0949
METHYL JASMONATE (M+H)Methyl jasmonateME2070535281929-15.962224.1404
L-THYROXINEThyroxineME2070495819-16.103776.6852
ADENOSINEAdenosineME20702860961-1.75267.0977
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME20702318189-1.797145.0739
3-METHOXYTYROSINE3-MethoxytyrosineME2070229307-2.056211.0865
KYNURENINEKynurenineME207046161166-2.172208.0851
RETINOIC ACIDRetinoic acidME207065444795-22.477300.2103
XANTHOSINEXanthosineME20707864959-2.248284.0761
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME207031445638-22.486254.2221
LINOLEIC ACIDLinoleic acidME2070505280450-22.602280.2384
ELAIDIC ACIDElaidic acidME207040637517-22.754282.2575
DIOCTYL PHTHALATE (M+H)Dioctyl phthalateME2070398346-23.062390.2769
THYMIDINE (M+H)ThymidineME2070715789-2.707242.0919
1-METHYLADENOSINE1-MethyladenosineME20701927476-2.968281.1139
PANTOTHENIC ACIDPantothenic acidME2070626613-3.246219.1113
TRYPTOPHANTryptophanME2070726305-3.554204.0892
N-ACETYL-DL-METHIONINEN-AcetylmethionineME207056448580-4.036191.0616
5-HYDROXYINDOLEACETIC ACID5-Hydroxyindoleacetic acidME2070251826-4.218191.0584
QUINOLIN-2-OL2-HydroxyquinolineME2070636038-4.321145.0532
5?-DEOXY-5?-(METHYLTHIO)ADENOSINE5'-MethylthioadenosineME207027439176-4.429297.0904
XANTHURENIC ACIDXanthurenic acidME2070795699-4.533205.0384
HIPPURIC ACIDHippuric acidME207043464-4.777179.0587
SALICYLAMIDESalicylamideME2070675147-5.332137.0489
3-HYDROXYBENZYL ALCOHOL3-Hydroxybenzyl alcoholME207020102-5.643124.0518
CAFFEINECaffeineME2070302519-5.836194.0807
3-INDOLEACETIC ACIDIndoleacetic acidME207021802-6.826175.0637
N-ACETYLLEUCINEN-AcetylleucineME20705875619-7.273173.1054
RIBOFLAVIN (VITAMIN B2)RiboflavinME207066493570-7.551376.1404
FERULIC ACIDtrans-Ferulic acidME207041445858-7.881194.0598
N-ACETYL-D-TRYPTOPHANN-Acetyl-D-tryptophanME207054439917-7.895246.101


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