ACCESSION: MSBNK-RIKEN_ReSpect-PS078909
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 227.2

PK$SPLASH: splash10-004i-0390000000-ed050f32b7af9170820a
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.0 3746.0 59
  143.0 16813.0 263
  184.0 7291.0 114
  185.0 4751.0 74
  226.0 13002.0 203
  227.0 63963.0 999
//