MassBank Record: KO000364



 Benzoylformic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000364
RECORD_TITLE: Benzoylformic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B041

CH$NAME: Benzoylformate CH$NAME: Phenylglyoxylic acid CH$NAME: Benzoylformic acid CH$NAME: alpha-Oxo-benzeneacetic acid CH$NAME: Phenylglyoxylate CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H6O3 CH$EXACT_MASS: 150.03169 CH$SMILES: OC(=O)C(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) CH$LINK: CAS 611-73-4 CH$LINK: CHEBI 18280 CH$LINK: KEGG C02137 CH$LINK: NIKKAJI J2.992K CH$LINK: PUBCHEM SID:5216
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 149 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9000000000-a7f64053378dba21530c PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 56.600 14851.5 6 59.300 163366.5 62 72.800 49505.0 19 77.000 2638616.5 999 78.800 54455.5 21 92.300 54455.5 21 92.600 24752.5 9 121.100 14851.5 6 //