MassBank Record: KO001349



 4-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: KO001349
RECORD_TITLE: 4-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 M017

CH$NAME: 4-Methylbenzoate CH$NAME: Toluenecarboxylic acid CH$NAME: 4-Methylbenzoic acid CH$NAME: Toluate CH$NAME: Crithminic acid CH$NAME: p-Toluic acid CH$NAME: p-Toluate CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H8O2 CH$EXACT_MASS: 136.05243 CH$SMILES: Cc(c1)ccc(c1)C(O)=O CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-94-5 CH$LINK: KEGG C01454 CH$LINK: NIKKAJI J5.162D CH$LINK: PUBCHEM SID:4631
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: splash10-0006-9200000000-3e297170daef434df505 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.200 24752.5 2 89.400 19802.0 2 91.100 12732686.0 999 92.800 49505.0 4 106.900 54455.5 4 120.400 39604.0 3 135.000 3371290.5 265 //