ACCESSION: MSBNK-RIKEN_ReSpect-PS123009
RECORD_TITLE: E-Isorhapontin, E-4,5'-dihydroxy-3-methoxy-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, 11200-1.
COMMENT: PRIMe compound in-house ID V0104
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$NAME: E-Isorhapontin
CH$NAME: E-4,5'-dihydroxy-3-methoxy-3'-glucopyranosylstilbene
CH$COMPOUND_CLASS: CLASS1 Stilbenoid CLASS2 Stilben CLASS3 Isorhapontin
CH$FORMULA: C₂₁H₂₄O₉
CH$EXACT_MASS: 420.414
CH$SMILES: COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3
CH$LINK: CAS 32727-29-0
CH$LINK: KEGG C10266
CH$LINK: PUBCHEM CID:5281716
CH$LINK: INCHIKEY KLPUXMNQDCUPNO-UHFFFAOYSA-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 419.44

PK$SPLASH: splash10-0a4i-0090000000-43b7789880c9575a0d2f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  256.0 5400.0 37
  257.0 145640.0 999
  258.0 7655.0 53
//