ACCESSION: MSBNK-RIKEN_ReSpect-PS122903
RECORD_TITLE: E-Astringin, E-3,4,5'-trihydroxy-3'-glucopyranosylstilbene; 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 polyphenols, 11100-1.
COMMENT: PRIMe compound in-house ID V0103
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$NAME: E-Astringin
CH$NAME: E-3,4,5'-trihydroxy-3'-glucopyranosylstilbene
CH$COMPOUND_CLASS: CLASS1 Stilbenoid CLASS2 Stilben CLASS3 Stilbene glycoside
CH$FORMULA: C₂₀H₂₂O₉
CH$EXACT_MASS: 406.387
CH$SMILES: C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2
CH$LINK: CAS 29884-49-9
CH$LINK: KEGG C10245
CH$LINK: PUBCHEM CID:5281712
CH$LINK: INCHIKEY PERPNFLGJXUDDW-UHFFFAOYSA-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 407.42

PK$SPLASH: splash10-0002-0090000000-2964a348944c3b67fbcc
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  135.0 4958.0 68
  244.0 23650.0 323
  245.0 73187.0 999
//