MassBank Record: KO000362



 Benzoylformic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000362
RECORD_TITLE: Benzoylformic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 149 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9000000000-6404f2ea0445ac6823c2 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 58.800 663367.0 10 72.800 173267.5 3 74.800 24752.5 1 77.000 68059474.0 999 87.100 356436.0 5 89.200 34653.5 1 92.700 44554.5 1 93.000 49505.0 1 96.800 64356.5 1 103.000 49505.0 1 105.200 960397.0 14 115.100 19802.0 1 120.800 445545.0 7 121.600 19802.0 1 130.600 19802.0 1 133.900 9901.0 1 148.900 2470299.5 36 //