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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
L-HISTIDINEHistidineME2068926274-0.601155.0691
GLUTAMINEGlutamineME2068845961-0.602146.0684
GLYCERALDEHYDEGlyceraldehydeME20688579014-0.60590.0309
N-ACETYLGLYCINEN-AcetylglycineME2069001097-0.701117.0416
D-MANNITOLMannitolME2068776251-0.708182.0776
EDTAEdetic acidME2068806049-0.723292.0907
MALATEMalic acidME206894222656-0.786134.0211
ADP-GLUCOSEADP-glucoseME20686816500-0.836589.0829
URIDINE MONOPHOSPHATE (UMP)UMPME2069166030-0.855324.0381
INOSINE 5'-MONOPHOSPHATE (IMP)IMPME2068888582-0.858348.0481
PYRUVIC ACIDPyruvic acidME2069061060-0.86188.0162
VALINEValineME2069176287-0.868117.0784
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)Methyl beta-D-galactosideME20687694214-0.874194.0792
DEOXYGUANOSINE 5'-MONOPHOSPHATE (DGMP)dGMPME2068786994968-0.896347.0609
CITRIC ACIDCitric acidME206874311-0.946192.027
ITACONIC ACIDItaconic acidME206890811-0.959130.0269
XANTHOSINE 5'-PHOSPHATEXMPME20692073323-0.983364.0456
URIC ACIDUric acidME2069141175-0.992168.0287
MALEIMIDEMaleimideME20689510935-1.01697.0155
HYPOXANTHINEHypoxanthineME206887790-1.087136.0381
FUMARIC ACIDFumaric acidME206882444972-1.115116.0115
OPHTHALMIC ACIDOphthalmic acidME2069027018721-1.182289.127
XANTHINEXanthineME2069181188-1.263152.0348
SUCCINATESuccinic acidME2069101110-1.284118.027
TYROSINETyrosineME2069136057-1.298181.0739
URIDINE (M-H)UridineME2069156029-1.33244.0695
CITRAMALIC ACIDCitramalic acidME206873441696-1.349148.0363
L-ASCORBIC ACIDVitamin CME20689154670067-1.359176.0321
GLUCONOLACTONEGluconolactoneME2068837027-1.455178.0461
N-ACETYL-L-ALANINEN-AcetylalanineME20689888064-1.475131.0579
ISOLEUCINEIsoleucineME2068896306-1.5131.0938
CORTICOSTERONECorticosteroneME2068755753-15.34346.2151
2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE)LeucineME2068616106-1.575131.0945
3-HYDROXY-3-METHYL-GLUTARIC ACID3-Hydroxymethylglutaric acidME2068631662-1.59162.0525
DL-3-AMINO-ISOBUTANOIC ACID3-Aminoisobutanoic acidME20687964956-1.759103.0643
N-ACETYL-L-CYSTEINEN-AcetylcysteineME20689912035-1.854163.0315
4-PYRIDOXIC ACID4-Pyridoxic acidME2068676723-1.861183.0532
3',5'-CYCLIC AMP3',5' cyclic AMPME2068626076-1.91329.0519
ANDROSTERONEAndrosteroneME2068695879-19.76290.2249
MYRISTIC ACIDMyristic acidME20689611005-22.409228.2093
RETINOIC ACIDRetinoic acidME206907444795-22.471300.2067
XANTHOSINEXanthosineME20691964959-2.248284.0761
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME206872445638-22.54254.2251
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-DOCOSAHEX...DHAME206860445580-22.655328.241
LINOLEIC ACIDLinoleic acidME2068935280450-22.677280.2407
ELAIDIC ACIDElaidic acidME206881637517-22.887282.2564
CIS-7,10,13,16-DOCOSATETRAENOIC ACIDAdrenic acidME2068715497181-22.921332.2713
STEARIC ACIDStearic acidME2069095281-23.145284.2721
ARACHIDIC ACIDArachidic acidME20687010467-23.546312.3032
3-METHYL-2-BUTENAL3-Methyl-2-butenalME20686461020-2.53384.0568
THYMIDINEThymidineME2069115789-2.717242.0906
PANTOTHENIC ACIDPantothenic acidME2069036613-3.244219.1109
TRYPTOPHANTryptophanME2069126305-3.552204.089
PHENYLACETIC ACIDPhenylacetic acidME206904999-3.763136.0525
N-ACETYL-DL-METHIONINEN-AcetylmethionineME206897448580-4.03191.0613
4-METHYL-2-OXOPENTANOATEKetoleucineME20686670-4.719130.0632
HIPPURIC ACIDHippuric acidME206886464-4.763179.0583
4-HYDROXYBENZALDEHYDE4-HydroxybenzaldehydeME206865126-4.814122.0378
PIMELIC ACIDPimelic acidME206905385-5.655160.0733
N-ACETYLLEUCINEN-AcetylleucineME20690175619-7.334173.1049
RIBOFLAVIN (VITAMIN B2)RiboflavinME206908493570-7.549376.1392


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
ASPARAGINEAsparagineME2069276267-0.657132.0539
EDTAEdetic acidME2069326049-0.772292.0912
L-CARNITINECarnitineME20693910917-0.795161.1055
VALINEValineME2069586287-0.865117.0785
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)Methyl beta-D-galactosideME20693094214-0.876194.0789
OXOGLUTARIC ACID (ALPHA-KETO-GLUTARATE)2-Oxoglutaric acidME20694851-0.944146.0217
N-NITROSODIETHANOLAMINEN-NitrosodiethanolamineME20694514223-0.947134.0698
INOSINE 5'-MONOPHOSPHATE (IMP)IMPME2069368582-0.956348.0488
XANTHOSINE 5'-PHOSPHATEXMPME20696173323-0.958364.043
DEOXYCYTIDINEDeoxycytidineME20693113711-0.963227.0893
METHIONINEMethionineME2069416137-0.971149.0513
CITRIC ACIDCitric acidME206929311-0.976192.0273
GUANINEGuanineME206933764-0.981151.0484
URIC ACIDUric acidME2069561175-0.992168.0286
HYPOXANTHINEHypoxanthineME206935790-1.063136.0389
NICOTINAMIDENiacinamideME206946936-1.114122.0486
5-OXOPROLINEPyroglutamic acidME2069247405-1.13129.0433
OPHTHALMIC ACIDOphthalmic acidME2069477018721-1.175289.1272
TYROSINETyrosineME2069556057-1.287181.074
XANTHINEXanthineME2069591188-1.287152.0335
URIDINE (M+H)UridineME2069576029-1.292244.0709
ISOLEUCINEIsoleucineME2069376306-1.48131.0947
2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE)LeucineME2069216106-1.574131.0948
L-THYROXINEThyroxineME2069405819-16.12776.6851
ADENOSINEAdenosineME20692660961-1.756267.0945
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME20692318189-1.797145.073
3-METHOXYTYROSINE3-MethoxytyrosineME2069229307-1.971211.0855
KYNURENINEKynurenineME206938161166-2.169208.0854
XANTHOSINEXanthosineME20696064959-2.248284.0767
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME206928445638-22.514254.2226
THYMIDINE (M+H)ThymidineME2069535789-2.719242.0917
PANTOTHENIC ACIDPantothenic acidME2069496613-3.245219.1113
TRYPTOPHANTryptophanME2069546305-3.561204.0891
N-ACETYL-DL-METHIONINEN-AcetylmethionineME206943448580-4.036191.0623
5?-DEOXY-5?-(METHYLTHIO)ADENOSINE5'-MethylthioadenosineME206925439176-4.433297.0906
XANTHURENIC ACIDXanthurenic acidME2069625699-4.523205.0382
HIPPURIC ACIDHippuric acidME206934464-4.784179.0587
SALICYLAMIDESalicylamideME2069525147-5.286137.0484
PIMELIC ACIDPimelic acidME206950385-5.689160.0729
N-ACETYLLEUCINEN-AcetylleucineME20694475619-7.32173.1051
RIBOFLAVIN (VITAMIN B2)RiboflavinME206951493570-7.559376.1403
N-ACETYL-D-TRYPTOPHANN-Acetyl-D-tryptophanME206942439917-7.894246.1007


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