ACCESSION: MSBNK-RIKEN_ReSpect-PS078903
RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 185-01721 .
COMMENT: PRIMe compound in-house ID S0219
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 3,4',5-Trihydroxy-trans-stilbene (E)-5-(p-Hydroxystyryl)resorcinol
CH$NAME: Resveratrol
CH$NAME: 3,4,5-Trihydroxystilbene
CH$NAME: 3,5,4'-Stilbenetriol
CH$COMPOUND_CLASS: CLASS1 Stilbenoid CLASS2 Stilben CLASS3 Stilbene
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.247
CH$SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
CH$LINK: CAS 501-36-0
CH$LINK: KEGG C03582
CH$LINK: PUBCHEM CID:445154
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 229.27

PK$SPLASH: splash10-0a4i-2910000000-13c9a4f5b540ead6ed51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0 5407.0 121
  90.0 1882.0 42
  91.0 15683.0 352
  106.0 3260.0 73
  107.0 44519.0 999
  119.0 12273.0 275
  120.0 5853.0 131
  121.0 1919.0 43
  135.0 5887.0 132
  143.0 1881.0 42
  183.0 2149.0 48
  228.0 2051.0 46
  229.0 7906.0 177
//