3,5-Diferuloylquinic acids; MS2; QqQ; M-H; 40eV

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

Record Data

Tag Sub Tag Data
ACCESSION PM018649
RECORD_TITLE 3,5-Diferuloylquinic acids; MS2; QqQ; M-H; 40eV
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 3,5-Diferuloylquinic acids
CH$ NAME Cyclohexanecarboxylic acid, 1,4-dihydroxy-3,5-bis[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1.alpha.,3R,4.alpha.,5R)-
CH$ COMPOUND_CLASS Phenylpropanoid
CH$ COMPOUND_CLASS Phenylpropanoid ester
CH$ COMPOUND_CLASS Quinic acid
CH$ LINK CAS 333753-65-4
CH$ FORMULA C27H28N0O12
CH$ EXACT_MASS 544.16
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 40eV
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 542.8
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
193
0
70
133.8
0
100

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