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Analysis: C18 NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
4-METHYL-2-OXOPENTANOATEKetoleucineME21915870-4.744130.0633
HIPPURIC ACIDHippuric acidME219172464-4.782179.0585
HYPOXANTHINEHypoxanthineME219173790-1.078136.0381
PHTHALATEPhthalic acidME2191861017-1.332166.0271
PYRUVIC ACIDPyruvic acidME2191871060-0.86388.0162
N-ACETYLGLYCINEN-AcetylglycineME2191801097-0.881117.0426
SUCCINATESuccinic acidME2191921110-1.291118.0268
URIC ACIDUric acidME2191951175-0.989168.0284
XANTHINEXanthineME2191991188-1.275152.0334
3-HYDROXY-3-METHYL-GLUTARIC ACID3-Hydroxymethylglutaric acidME2191571662-1.605162.0524
AZELAIC ACIDAzelaic acidME2191612266-10.709188.105
PARAXANTHINEParaxanthineME2191844687-4.397180.0645
STEARIC ACIDStearic acidME2191915281-23.161284.2724
D-SORBITOL (M+H)SorbitolME2191665780-0.64182.0779
URIDINE (M-H)UridineME2191966029-1.32244.0701
TYROSINETyrosineME2191946057-1.295181.0738
PHENYLALANINEPhenylalanineME2191856140-2.489165.079
D-MANNITOLMannitolME2191656251-0.64182.0779
L-HISTIDINEHistidineME2191756274-0.596155.0691
VALINEValineME2191986287-0.877117.078
TRYPTOPHANTryptophanME2191936305-3.569204.0887
ISOLEUCINEIsoleucineME2191746306-1.586131.0946
QUINIC ACIDQuinic acidME2191886508-0.712192.063
PANTOTHENIC ACIDPantothenic acidME2191836613-3.257219.1108
5-OXOPROLINEPyroglutamic acidME2191597405-1.123129.043
ARACHIDIC ACIDArachidic acidME21916010467-23.552312.3032
MYRISTIC ACIDMyristic acidME21917811005-22.415228.2094
URSODIOL-2 WATERUrsodeoxycholic acidME21919731401-21.661392.2925
GLUTAMATEGlutamic acidME21916933032-0.851147.0524
XANTHOSINE 5'-PHOSPHATEXMPME21920073323-1.137364.0445
GLYCERALDEHYDEGlyceraldehydeME21917079014-0.67890.0316
N-ACETYL-L-ALANINEN-AcetylalanineME21917988064-1.439131.0582
L-METHIONINE SULFOXIMINEMethionine sulfoximineME21917689034-0.866180.0564
D-TAGATOSED-TagatoseME21916790008-0.635180.0635
O-ACETYLSERINEO-AcetylserineME21918299478-0.851147.0524
XYLOSEXyloseME219201135191-0.715150.0525
CHOLATECholic acidME219162221493-20.323408.2867
CORTISONE (M-H)CortisoneME219164222786-13.353360.1944
S-ADENOSYLHOMOCYSTEINES-AdenosylhomocysteineME219190439155-1.504384.1197
GLYCERIC ACIDGlyceric acidME219171439194-0.729106.0265
RETINOIC ACIDRetinoic acidME219189444795-22.473300.2076
N-ACETYLNEURAMINIC ACIDN-Acetylneuraminic acidME219181444885-0.683309.1038
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME219163445638-22.546254.2255
ELAIDIC ACIDElaidic acidME219168637517-22.885282.2568
LINOLEIC ACIDLinoleic acidME2191775280450-22.689280.2411


Analysis: C18 POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
2-OXOADIPIC ACIDOxoadipic acidME21920471-0.803160.0373
5-AMINOPENTANOIC ACID5-Aminopentanoic acidME219210138-0.638117.0799
HIPPURIC ACIDHippuric acidME219231464-4.783179.0587
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID1-Aminocyclopropanecarboxylic acidME219202535-1.208101.0476
CREATINECreatineME219219586-0.668131.0706
CREATININECreatinineME219220588-1.021113.058
3-DEHYDROXYCARNITINE3-DehydroxycarnitineME219205725-0.702145.1105
GUANINEGuanineME219230764-0.972151.049
HYPOXANTHINEHypoxanthineME219232790-1.085136.0388
DL-PIPECOLIC ACIDPipecolic acidME219226849-0.941129.0791
SUCCINIC ACID SEMIALDEHYDESuccinic acid semialdehydeME2192521112-2.381102.0327
URIC ACIDUric acidME2192561175-0.998168.0287
XANTHINEXanthineME2192601188-1.255152.0338
O-METHYLDOPAMINE (3-METHOXYTYRAMINE)3-MethoxytyramineME2192461669-0.946167.0942
AZELAIC ACIDAzelaic acidME2192152266-10.717188.1057
CAFFEINECaffeineME2192172519-5.864194.0807
N-ETHYLMALEIMIDEN-EthylmaleimideME2192434362-3.403125.0483
PARAXANTHINEParaxanthineME2192484687-4.403180.0651
THEOBROMINETheobromineME2192535429-3.467180.0661
N-METHYLNICOTINATETrigonellineME2192445570-0.706137.0472
L-THYROXINEThyroxineME2192375819-16.142776.6864
GLUTAMINEGlutamineME2192295961-0.622146.069
LYSINELysineME2192395962-0.512146.1054
URIDINE (M+H)UridineME2192576029-1.329244.0701
TYROSINETyrosineME2192556057-1.295181.074
PHENYLALANINEPhenylalanineME2192496140-2.489165.079
D-MANNITOLMannitolME2192226251-0.639182.0783
D-ORNITHINE C00515OrnithineME2192236262-0.511132.0897
VALINEValineME2192596287-0.858117.0793
TRYPTOPHANTryptophanME2192546305-3.572204.0887
ISOLEUCINEIsoleucineME2192336306-1.583131.0949
PANTOTHENIC ACIDPantothenic acidME2192476613-3.259219.1109
5-OXOPROLINEPyroglutamic acidME2192127405-1.134129.0431
DIOCTYL PHTHALATE (M+H)Dioctyl phthalateME2192258346-23.066390.2775
3-METHOXYTYROSINE3-MethoxytyrosineME2192069307-1.981211.086
3ALPHA-HYDROXY-5BETA-CHOLANATELithocholic acidME2192079903-22.195376.3002
4-QUINOLINECARBOXYLIC ACID4-Quinolinecarboxylic acidME21920910243-4.948173.0481
SUBERIC ACIDSuberic acidME21925110457-8.145174.0905
L-CARNITINECarnitineME21923510917-0.64161.1059
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME21920818189-1.812145.0747
O-ACETYLCARNITINECAR 2:0ME21924518230-0.912203.1159
L-NORLEUCINENorleucineME21923621236-1.583131.0949
1-METHYLADENOSINE1-MethyladenosineME21920327476-2.993281.1128
URSODIOL-2 WATERUrsodeoxycholic acidME21925831401-21.717392.2905
GLUTAMATEGlutamic acidME21922833032-0.749147.0533
ADENOSINEAdenosineME21921360961-1.77267.0965
N-ACETYLLEUCINEN-AcetylleucineME21924275619-7.165173.1055
D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE)Methyl beta-D-galactosideME21922194214-0.878194.0797
ALLOTHREONINEAllothreonineME21921499289-0.71119.0581
PROLINEProlineME219250145742-0.68115.0638
KYNURENINEKynurenineME219234161166-2.18208.0857
CORTISONE (M+H)CortisoneME219218222786-13.358360.1947
5-HYDROXYTRYPTOPHAN5-Hydroxy-tryptophanME219211439280-1.766220.0858
N-ACETYL-D-TRYPTOPHANN-Acetyl-D-tryptophanME219240439917-7.923246.101
N-ACETYL-DL-METHIONINEN-AcetylmethionineME219241448580-4.047191.0619
ELAIDIC ACIDElaidic acidME219227637517-22.746282.2561
DIMETHYL MALEATEDimethyl maleateME2192245271565-0.912144.0427
BILIRUBINBilirubinME2192165280352-12.142584.2635
LINOLEIC ACIDLinoleic acidME2192385280450-22.484280.2389


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