MassBank Record: KO001213



 Isoferulic 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: KO001213
RECORD_TITLE: Isoferulic 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 I024

CH$NAME: Isoferulate CH$NAME: Isoferulic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H10O4 CH$EXACT_MASS: 194.05791 CH$SMILES: COc(c1)c(O)cc(C=CC(O)=O)c1 CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ CH$LINK: CAS 537-73-5 CH$LINK: KEGG C10470 CH$LINK: NIKKAJI J6.365G CH$LINK: PUBCHEM SID:12653
AC$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$FOCUSED_ION: PRECURSOR_M/Z 193 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0900000000-16e965c4e3fe3823386d PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 59.000 326733.0 68 78.600 24752.5 5 95.000 163366.5 34 96.600 44554.5 9 106.100 267327.0 56 110.100 173267.5 36 111.500 113861.5 24 118.900 19802.0 4 122.600 19802.0 4 128.700 24752.5 5 133.000 910892.0 190 134.000 4797034.5 999 149.600 24752.5 5 178.300 376238.0 78 //