Sinapic acid; MS2; Q-Tof; [M-H]-

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT201560
RECORD_TITLE Sinapic acid; MS2; Q-Tof; [M-H]-
DATE 2008.7.28
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 Sinapic acid
CH$ NAME SA
CH$ NAME Sin
CH$ NAME Sinapate
CH$ NAME Sinapinic acid
CH$ NAME 3,5-dimethoxy-4-hydroxycinnamic acid
CH$ NAME 4-Hydroxy-3,5-dimethoxy-cinnamic acid
CH$ NAME (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CH$ COMPOUND_CLASS CLASS1 Phenylpropanoid
CH$ COMPOUND_CLASS CLASS2 Phenylpropanoid monomer
CH$ COMPOUND_CLASS CLASS3 Sinapic acid
CH$ FORMULA C11H12O5
CH$ EXACT_MASS 224.21
CH$ LINK CAS 530-59-6
CH$ SMILES COC1=CC(=CC(=C1O)OC)C=CC(=O)O
CH$ IUPAC InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/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 NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 223.06067
PK$ NUM_PEAK 13
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
75.0022
128.2
223
93.048
298.6
519
121.0467
382.5
665
135.0633
55.93
97
149.0435
565.9
984
163.0625
76.74
133
164.0708
464.1
807
165.0419
71.42
124
179.0961
71.05
123
193.0406
300.3
522
208.0669
369.2
642
223.0607
574.2
999
223.0901
381.7
664

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