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

2008.9.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT110880
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 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 225.07629
PK$ NUM_PEAK 21
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
65.0428
157.1
131
76.0351
79.62
66
77.0423
72.16
60
89.0421
160.9
134
90.0501
74.6
62
91.0579
766.6
640
101.0428
62.32
52
118.0453
152.7
127
119.0529
678.3
566
121.0325
88.13
73
129.0368
105.9
88
132.0246
82.1
68
147.0487
528.1
441
149.0279
234.8
196
164.0514
91.32
76
175.044
841.7
703
192.0477
339.5
283
193.0053
108.9
90
207.0704
1196
999
209.0368
265.1
221
225.0763
89.82
75

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