ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:9420
CH$LINK: INCHIKEY GPSDUZXPYCFOSQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021617

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
//