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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-HYDROXY-BUTANOIC ACID2-Hydroxybutyric acidME19285511266-0.66486.0366
4-HYDROXY-L-PHENYLGLYCINE4-HydroxyphenylglycineME19285636143-0.668334.0723
4-METHYL-2-OXOPENTANOATEKetoleucineME19285770-4.805130.0631
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-DOCOSAHEX...DHAME192854445580-22.669328.2406
ACONITIC ACIDcis-Aconitic acidME192858444212-1.147174.0165
CHOLATECholic acidME192859221493-20.386408.2877
CIS-7,10,13,16-DOCOSATETRAENOIC ACIDAdrenic acidME1928605497181-22.944332.2723
CIS-9-PALMITOLEIC ACIDPalmitoleic acidME192861445638-22.559254.2248
CITRIC ACIDCitric acidME192862311-1.003192.027
CORTISONE (M+HCOO)CortisoneME192863222786-13.392406.1991
DEOXYCHOLIC ACIDDeoxycholic acidME192864222528-21.621392.2922
DEOXYURIDINE MONOPHOSPHATE (DUMP)dUMPME19286565063-0.967308.0412
EDTAEdetic acidME1928666049-0.656292.0911
EDTA - 0.65225005Edetic acidME1928676049-0.652274.0805
EDTA - 0.68095005Edetic acidME1928686049-0.681292.0911
ELAIDIC ACIDElaidic acidME192869637517-22.911282.2563
FRUCTOSE (M-H)FructoseME1928705984-0.64180.0633
GLUCARIC ACIDGlucaric acidME19287133037-0.663192.0271
GLYCERIC ACID (-H2O)Glyceric acidME192872439194-0.67288.0163
GLYCOLIC ACIDGlycolic acidME192873757-0.678152.0333
HIPPURIC ACIDHippuric acidME192874464-4.8179.0581
HYPOTAURINEHypotaurineME192875107812-0.621218.0378
IMIDAZOLEACETIC ACIDImidazoleacetic acidME19287696215-0.647288.0598
L-(+)-ARABINOSELyxoseME192877641630-0.662150.0525
LINOLEIC ACIDLinoleic acidME1928795280450-22.701280.2405
L-MIMOSINEMimosineME192878440473-0.686145.0369
MYRISTIC ACIDMyristic acidME19288011005-22.428228.209
PHENYLACETIC ACID (M+HCOO)Phenylacetic acidME192881999-3.792182.0578
STEARIC ACIDStearic acidME1928825281-23.169284.2715
TRYPTOPHANTryptophanME1928836305-3.599204.0897
TYROSINETyrosineME1928846057-1.319181.0736
URIC ACIDUric acidME1928851175-0.995168.0283
URIDINE (M-H)UridineME1928866029-1.337244.0699
URSODIOL-2 WATERUrsodeoxycholic acidME19288731401-21.694392.2927
XANTHINEXanthineME1928881188-1.318152.0335


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
3-DEHYDROXYCARNITINE3-DehydroxycarnitineME192889725-0.671145.1096
4-METHYL-2-OXOPENTANOATE (2M+H)KetoleucineME19289070-4.851260.1242
4-QUINOLINECARBOXYLIC ACID4-Quinolinecarboxylic acidME19289110243-4.961173.0479
CAFFEINECaffeineME1928922519-5.869194.0798
CAFFEINE + 5.870583CaffeineME1928932519-5.871216.0621
CORTISONE (M+Na)CortisoneME192894222786-13.4382.1775
CREATINECreatineME192895586-0.737131.0693
DIOCTYL PHTHALATE + 23.07955Dioctyl phthalateME1928978346-23.08412.2596
DIOCTYL PHTHALATE + 23.08Dioctyl phthalateME1928988346-23.08390.2783
DIOCTYL PHTHALATE (2M+Na)Dioctyl phthalateME1928968346-23.08802.5368
EDTAEdetic acidME1928996049-0.789292.0909
HIPPURIC ACIDHippuric acidME192900464-4.805179.0582
ISOLEUCINEIsoleucineME1929016306-1.561131.0946
KYNURENINEKynurenineME192902161166-2.191208.0845
L-CARNITINECarnitineME19290310917-0.703161.105
L-CARNITINE + 0.66735CarnitineME19290410917-0.667143.0946
METHIONINEMethionineME1929056137-0.981149.0511
METHYL JASMONATE (M+Na)Methyl jasmonateME1929065281929-16.09246.1225
N-CYCLOHEXYLFORMAMIDEN-CyclohexylformamideME19290713017-7.936127.0991
O-ACETYLCARNITINE + 0.92200005CAR 2:0ME19290918230-0.922203.1158
O-ACETYLCARNITINE (-H2O)CAR 2:0ME19290818230-0.903185.105
PANTOTHENIC ACIDPantothenic acidME1929106613-3.28219.1104
PROLINEProlineME192911145742-0.683115.0635
RETINOIC ACIDRetinoic acidME192912444795-22.484300.2073
SALICYLAMIDESalicylamideME1929135147-5.35137.0475
THEOBROMINETheobromineME1929145429-3.452180.0645
TRYPTOPHANTryptophanME1929156305-3.603204.0899
TYROSINETyrosineME1929166057-1.321181.0738
URIC ACIDUric acidME1929171175-0.997168.0285
VALINEValineME1929186287-0.882117.0791


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