ACCESSION: MSBNK-RIKEN_ReSpect-PM000409
RECORD_TITLE: Ferulic acid; LC-ESI-QQ; MS2
DATE: 2006.04.20
AUTHORS: Sanchez-Rabaneda F, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Sánchez-Rabaneda, F.; Jáuregui, O.; Casals, I.; Andrés-Lacueva, C.; Izquierdo-Pulido, M.; Lamuela-Raventós, R. M. Liquid Chromatographic/Electrospray Ionization Tandem Mass Spectrometric Study of the Phenolic Composition of Cocoa (Theobroma Cacao). Journal of Mass Spectrometry 2003, 38 (1), 35–42. DOI:10.1002/jms.395
COMMENT: 726

CH$NAME: Ferulic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Ferulic acid
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.186
CH$SMILES: COc1cc(/C=C/C(=O)O)ccc1O
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
CH$LINK: CAS 1135-24-6
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-HWKANZROSA-N
CH$LINK: PUBCHEM CID:445858
CH$LINK: COMPTOX DTXSID70892035
SP$SAMPLE: Theobroma cacao

AC$INSTRUMENT: Agilent (Waldbronn, Germany) Model 1100; API 3000 triple-quadrupole mass spectrometer (Perkin-Elmer Sciex, Concord, ON, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY -20
AC$CHROMATOGRAPHY: SOLVENT H2O/NH3CN/HCOOH

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 193

PK$SPLASH: splash10-001j-0900000000-2ab98c766c34f58338ff
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  134.0 100.0 999
  149.0 55.0 549
  178.0 20.0 200
  193.0 30.0 300
//