Caffeic acid; MS2; QqQ; M-H; 20eV

2009.10.29 Copyright(C) 2013 Center for Sustainable Resource Science, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PM018535
RECORD_TITLE Caffeic acid; MS2; QqQ; M-H; 20eV
DATE 2009.10.29
PUBLICATION Alonso-Salces RM, Guillou C, Berrueta LA. Rapid Commun Mass Spectrom. 2009 Feb;23(3):363-83.
PUBLICATION PUBMED 19127547 LinkIcon
AUTHORS F. Matsuda and M. Suzuki.
COMMENTS Obtained from extract mixture
COMMENTS N/D
COPYRIGHT Copyright(C) 2013 Center for Sustainable Resource Science, RIKEN
STRUCTURE_FILE_NAME N/A
CH$ NAME Caffeic acid
CH$ NAME 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
CH$ COMPOUND_CLASS Phenylpropanoid
CH$ COMPOUND_CLASS Phenylpropanoid monomer
CH$ COMPOUND_CLASS caffeic acid
CH$ LINK CAS 331-39-5
CH$ FORMULA C9H8N0O4
CH$ EXACT_MASS 180.04
CH$ SMILES N/A
CH$ INCHI N/A
AC$ ANALYTICAL_CONDITION SOLVENT H2O/CH3OH/CH3COOH
AC$ ANALYTICAL_CONDITION MS_TYPE QqQ
AC$ ANALYTICAL_CONDITION MODEL Micromass Quattromicro
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20eV
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION MODE negative
SP$ SAMPLE Green coffee beans of Coffea arabica (Arabica) and Coffea canephora (Robusta)
MS$ FOCUSED_ION ION_TYPE M-H
MS$ FOCUSED_ION PRECURSOR_M/Z 178.9
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
179
0
13
134.8
0
100
133.7
0
11

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