ACCESSION: MSBNK-RIKEN_ReSpect-PM000404
RECORD_TITLE: Caffeic 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$NAME: Caffeic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Caffeic acid
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.159
CH$SMILES: O=C(O)/C=C/c1ccc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
CH$LINK: CAS 331-39-5
CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N
CH$LINK: PUBCHEM CID:689043
SP$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 179

PK$SPLASH: splash10-000i-0900000000-e780dfd8fdcb56e382d9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
135.0 100.0 999
179.0 25.0 250
//