MassBank Record: KO000322



 Benzoic 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: KO000322
RECORD_TITLE: Benzoic 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 B002

CH$NAME: Benzoate CH$NAME: Benzoic acid CH$NAME: Dracylic acid CH$NAME: Phenylformic acid CH$NAME: Benzenecarboxylic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H6O2 CH$EXACT_MASS: 122.03678 CH$SMILES: OC(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) CH$LINK: CAS 65-85-0 CH$LINK: CHEBI 30746 CH$LINK: CHEMPDB BEZ CH$LINK: KEGG C00180 CH$LINK: NIKKAJI J2.358B CH$LINK: PUBCHEM SID:3480
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 121 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-97a21f3206f5c1f0ba7e PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 58.700 19802.0 143 64.900 19802.0 143 76.500 24752.5 178 92.200 138614.0 999 92.800 59406.0 428 //