MassBank Record: KNA00533



 2-Oxoglutaric acid; LC-ESI-ITFT; MS2; m/z:145.01; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00533
RECORD_TITLE: 2-Oxoglutaric acid; LC-ESI-ITFT; MS2; m/z:145.01; NEG
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: 2-Oxoglutarate CH$NAME: Oxoglutaric acid CH$NAME: 2-Ketoglutaric acid CH$NAME: alpha-Ketoglutaric acid CH$NAME: 2-Oxoglutaric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H6O5 CH$EXACT_MASS: 146.02152 CH$SMILES: OC(=O)CCC(=O)C(O)=O CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) CH$LINK: CAS 328-50-7 CH$LINK: CHEBI 30915 CH$LINK: KEGG C00026 CH$LINK: KNAPSACK C00000769 CH$LINK: NIKKAJI J11.847H CH$LINK: PUBCHEM 3328 CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.896735 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 100.862534 MS$FOCUSED_ION: PRECURSOR_M/Z 145.01
PK$SPLASH: splash10-0udi-0900000000-1367eeeb6ad64c67a0aa PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 56.995480 10.408610 7 100.862534 1392.003662 999 //