ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:5216
CH$LINK: INCHIKEY FAQJJMHZNSSFSM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80209993

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
//