MassBank Record: KO000321



 Benzoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000321
RECORD_TITLE: Benzoic acid; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 121 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004l-9100000000-4875643627420279223b PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.300 29703.0 53 77.000 559406.5 999 91.000 34653.5 62 92.200 133663.5 239 92.400 99010.0 177 93.400 222772.5 398 120.000 39604.0 71 121.300 138614.0 248 //