4-Hydroxy-3-methoxycinnamic acid; MS2; Q-Tof; [M+H]+

2008.7.24 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT100110
RECORD_TITLE 4-Hydroxy-3-methoxycinnamic acid; MS2; Q-Tof; [M+H]+
DATE 2008.7.24
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME 4-Hydroxy-3-methoxycinnamic acid
CH$ NAME Ferulic acid
CH$ NAME trans-ferulate
CH$ NAME 3-Methoxy-4-hydroxy-trans-cinnamate
CH$ NAME (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CH$ COMPOUND_CLASS CLASS1 Phenylpropanoid
CH$ COMPOUND_CLASS CLASS2 Phenylpropanoid monomer
CH$ COMPOUND_CLASS CLASS3 Ferulic acid
CH$ FORMULA C10H10O4
CH$ EXACT_MASS 194.18
CH$ LINK CAS 1135-24-6
CH$ SMILES COC1=C(C=CC(=C1)C=CC(=O)O)O
CH$ IUPAC InChI=1/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+/f/h12H
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 195.06571
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
177.0556
69.33
192
195.0657
359.2
999

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