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

2008.9.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT210880
RECORD_TITLE Sinapic acid; MS2; Q-Tof; [M-H]-
DATE 2008.9.29
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 223.06065
PK$ NUM_PEAK 11
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
93.0364
998.7
815
121.031
1008
822
135.0472
207
168
149.0258
1072
874
163.0419
275.5
224
164.0498
1143
932
165.0217
265.8
216
179.0738
213.1
173
193.0166
1064
868
208.0402
1224
999
223.0607
1116
910

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