MassBank Record: KO001353



 3-Methylbenzoic 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: KO001353
RECORD_TITLE: 3-Methylbenzoic 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 M018

CH$NAME: 3-Methylbenzoate CH$NAME: m-Toluylic acid CH$NAME: m-Toluic Acid CH$NAME: beta-Bethylbenzoic acid CH$NAME: m-Methylbenzoate CH$NAME: 3-Methylbenzoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H8O2 CH$EXACT_MASS: 136.05243 CH$SMILES: Cc(c1)cc(cc1)C(O)=O CH$IUPAC: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-04-7 CH$LINK: KEGG C07211 CH$LINK: NIKKAJI J47.804K CH$LINK: PUBCHEM SID:9420
AC$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$FOCUSED_ION: PRECURSOR_M/Z 135 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9300000000-7f375084de1e43dfcdf9 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 44.900 19802.0 3 58.700 14851.5 2 91.100 6940601.0 999 92.300 19802.0 3 94.900 9901.0 1 107.000 89109.0 13 134.900 2945547.5 424 //