MassBank Record: KO001912



 o-Toluic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001912
RECORD_TITLE: o-Toluic acid; LC-ESI-QQ; MS2; CE:40 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$LINK: PUBCHEM SID:9424
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 135 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000x-9000000000-7532f7bbbadf3d72cc82 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 80.000 34653.5 999 91.200 24752.5 714 91.900 24752.5 714 //