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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
3-HYDROXY-3-METHYL-GLUTARIC ACID3-Hydroxymethylglutaric acidME1927951662-1.574162.0522
3-INDOLEACETIC ACIDIndoleacetic acidME192796802-6.841175.0628
4-METHYL-2-OXOPENTANOATEKetoleucineME19279770-4.845130.0631
5?-DEOXY-5?-(METHYLTHIO)ADENOSINE5'-MethylthioadenosineME192799439176-4.477297.089
5-OXOPROLINEPyroglutamic acidME1927987405-1.171129.0427
ADENINEAdenineME192800190-0.869135.0545
CITRAMALIC ACIDCitramalic acidME192801441696-1.396148.0368
CITRIC ACIDCitric acidME192802311-1.003192.0271
FOLIC ACIDFolic acidME1928036037-5.825441.1394
FRUCTOSE (M-H)FructoseME1928045984-0.66180.0635
GLYCERIC ACIDGlyceric acidME192805439194-0.806106.0269
HYPOXANTHINEHypoxanthineME192806790-1.104136.0378
ISOLEUCINEIsoleucineME1928076306-1.493131.0941
L-NORLEUCINENorleucineME19280821236-1.579131.0944
N-ACETYL-DL-GLUTAMIC ACIDN-Acetylglutamic acidME192809185-1.286189.0635
N-ACETYLGALACTOSAMINE (M-H)N-Acetyl-D-galactosamineME19281135717-0.695221.0895
N-ACETYLGLYCINEN-AcetylglycineME1928121097-1.142117.0419
N-ACETYL-L-ALANINEN-AcetylalanineME19281088064-1.49131.0574
N-METHYL-D-ASPARTIC ACIDN-Methyl-D-aspartic acidME1928134376-0.792147.0529
PANTOTHENIC ACIDPantothenic acidME1928146613-3.286219.1105
PYRUVIC ACIDPyruvic acidME1928151060-0.97288.0166
SUCCINATESuccinic acidME1928161110-1.301118.0267
THYMIDINEThymidineME1928175789-2.738242.0903
URIC ACIDUric acidME1928181175-0.994168.0276
URIDINE (M-H)UridineME1928196029-1.324244.0696
XANTHINEXanthineME1928201188-1.266152.0334


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 acidME192821535-0.937101.0479
4-ACETAMIDOBUTANOATE4-Acetamidobutanoic acidME19282218189-1.816145.0733
5?-DEOXY-5?-(METHYLTHIO)ADENOSINE5'-MethylthioadenosineME192824439176-4.47297.0898
5-OXOPROLINEPyroglutamic acidME1928237405-1.171129.0427
ADENINEAdenineME192825190-0.866135.0544
ADENOSINEAdenosineME19282660961-1.785267.0961
AZELAIC ACIDAzelaic acidME1928272266-10.753188.1054
CITRIC ACIDCitric acidME192828311-0.882192.0262
D-BIOTINBiotinME192829171548-6.262244.0892
DIOCTYL PHTHALATE (M+H)Dioctyl phthalateME1928308346-23.079390.2774
FOLIC ACIDFolic acidME1928316037-5.819441.1392
GLUCOSEGlucoseME1928325793-0.64180.0631
GLUTAMATEGlutamic acidME19283333032-0.853147.0542
GLUTAMINEGlutamineME1928345961-0.624146.0688
GUANINEGuanineME192835764-0.889151.0484
HYPOXANTHINEHypoxanthineME192836790-1.097136.0389
ISOLEUCINEIsoleucineME1928376306-1.487131.0946
KYNURENINEKynurenineME192838161166-2.18208.0836
L-HISTIDINEHistidineME1928396274-0.562155.069
L-NORLEUCINENorleucineME19284021236-1.589131.0947
METHIONINEMethionineME1928416137-0.979149.0509
METHYL JASMONATE (M+H)Methyl jasmonateME1928425281929-16.084224.1392
N-ACETYL-DL-METHIONINEN-AcetylmethionineME192843448580-4.077191.0606
N-ACETYLPUTRESCINEN-AcetylputrescineME192844122356-0.767130.1098
N-CYCLOHEXYLFORMAMIDEN-CyclohexylformamideME19284513017-7.946127.0989
NICOTINAMIDENiacinamideME192846936-1.128122.0483
PANTOTHENIC ACIDPantothenic acidME1928476613-3.283219.1104
PROLINEProlineME192848145742-0.69115.0633
RIBOFLAVIN (VITAMIN B2)RiboflavinME192849493570-7.589376.1383
THYMIDINE (M+H)ThymidineME1928505789-2.739242.0908
THYMINEThymineME1928511135-1.701126.0435
TYROSINETyrosineME1928526057-1.294181.0738
VALINEValineME1928536287-0.875117.0791


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