MassBank Record: MSBNK-RIKEN_ReSpect-PT210880
ACCESSION: MSBNK-RIKEN_ReSpect-PT210880
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: 2008.09.29
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$FOCUSED_ION: PRECURSOR_M/Z 223.06065
PK$SPLASH: splash10-074m-1940000000-4eaf9a539449ae53a970
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
93.0364 998.7 815
121.031 1008.0 823
135.0472 207.0 169
149.0258 1072.0 875
163.0419 275.5 225
164.0498 1143.0 933
165.0217 265.8 217
179.0738 213.1 174
193.0166 1064.0 868
208.0402 1224.0 999
223.0607 1116.0 911
//
system version 2.2.8-SNAPSHOT