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MassBank Record: KO000365

Benzoylformic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000365
RECORD_TITLE: Benzoylformic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 149
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-77eed9b73d7a3aa5b334
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  43.000 19802.0 56
  77.100 356436.0 999
  79.100 49505.0 139
  92.100 19802.0 56
//

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