MassBank Record: MSBNK-RIKEN_ReSpect-PT201560
ACCESSION: MSBNK-RIKEN_ReSpect-PT201560
RECORD_TITLE: 4-Hydroxy-3,5-dimethoxy-cinnamic acid, (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid, SA, Sinapate, Sinapic acid, Sin, 3,5-dimethoxy-4-hydroxycinnamic acid, Sinapinic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: 4-Hydroxy-3,5-dimethoxy-cinnamic acid
CH$NAME: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CH$NAME: SA
CH$NAME: Sinapate
CH$NAME: Sinapic acid
CH$NAME: Sin
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: Sinapinic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Sinapic acid
CH$FORMULA: C11H12O5
CH$EXACT_MASS: 224.212
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)O
CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)
CH$LINK: CAS
530-59-6
CH$LINK: INCHIKEY
PCMORTLOPMLEFB-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 223.06067
PK$SPLASH: splash10-00di-1950000000-845dcc12144449b6b8c5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
75.0022 128.2 223
93.048 298.6 520
121.0467 382.5 665
135.0633 55.93 97
149.0435 565.9 985
163.0625 76.74 134
164.0708 464.1 807
165.0419 71.42 124
179.0961 71.05 124
193.0406 300.3 522
208.0669 369.2 642
223.0607 574.2 999
223.0901 381.7 664
//
system version 2.2.8-SNAPSHOT