ACCESSION: MSBNK-RIKEN_ReSpect-PT110880
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 POSITIVE
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 225.07629

PK$SPLASH: splash10-0ar4-3940000000-64d09640303051f3b774
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0428 157.1 131
  76.0351 79.62 67
  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 152.7 128
  119.0529 678.3 567
  121.0325 88.13 74
  129.0368 105.9 88
  132.0246 82.1 69
  147.0487 528.1 441
  149.0279 234.8 196
  164.0514 91.32 76
  175.044 841.7 703
  192.0477 339.5 284
  193.0053 108.9 91
  207.0704 1196.0 999
  209.0368 265.1 221
  225.0763 89.82 75
//