ACCESSION: MSBNK-Keio_Univ-KO001910
RECORD_TITLE: o-Toluic 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 T038

CH$NAME: o-Toluate
CH$NAME: o-Toluic acid
CH$NAME: 2-Methylbenzoic acid
CH$NAME: o-Methylbenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₂
CH$EXACT_MASS: 136.05243
CH$SMILES: OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 118-90-1
CH$LINK: KEGG C07215
CH$LINK: NIKKAJI J10.074I
CH$LINK: PUBCHEM SID:9424
CH$LINK: INCHIKEY ZWLPBLYKEWSWPD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6026161

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$SPLASH: splash10-0006-9100000000-bbf58a509b4337ff093f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.900 44554.5 5
  91.200 9861396.0 999
  97.300 44554.5 5
  106.900 54455.5 6
  120.100 34653.5 4
  135.000 2074259.5 210
//