5-p-Coumaroylquinic acids; MS2; QqQ; M+H; 30eV

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

Record Data

Tag Sub Tag Data
ACCESSION PM018560
RECORD_TITLE 5-p-Coumaroylquinic acids; MS2; QqQ; M+H; 30eV
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 5-p-Coumaroylquinic acids
CH$ NAME Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)-
CH$ COMPOUND_CLASS Phenylpropanoid
CH$ COMPOUND_CLASS Phenylpropanoid ester
CH$ COMPOUND_CLASS Quinic acid
CH$ LINK CAS 32451-86-8
CH$ FORMULA C16H18N0O8
CH$ EXACT_MASS 338.10
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 30eV
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION MODE positive
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 338.8
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
146.8
0
100
118.8
0
32

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