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
//