MassBank Record: KO001354



 3-Methylbenzoic 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: KO001354
RECORD_TITLE: 3-Methylbenzoic 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 135 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9200000000-66b07110678fca7da6b6 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 74.800 14851.5 37 91.000 405941.0 999 92.300 103960.5 256 93.300 24752.5 61 118.900 24752.5 61 135.200 108911.0 268 //