ACCESSION: MSBNK-RIKEN_ReSpect-PS069608
RECORD_TITLE: Distylin, Catechin hydrate, (+)-Dihydroquercetin, (+-)-Taxifolin, (2R,3R)-3,3',4',5,7-Pentahydroxyflavanone, Taxifoliol; 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/Calbiochem, 580553.
COMMENT: PRIMe compound in-house ID S0088
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$NAME: Distylin
CH$NAME: Catechin hydrate
CH$NAME: (+)-Dihydroquercetin
CH$NAME: (+-)-Taxifolin
CH$NAME: (2R,3R)-3,3',4',5,7-Pentahydroxyflavanone
CH$NAME: Taxifoliol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Dihydroflavonol CLASS3 Catechin
CH$FORMULA: C₁₅H₁₂O₇
CH$EXACT_MASS: 304.254
CH$SMILES: C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H
CH$LINK: CAS 480-18-2
CH$LINK: KEGG C01617
CH$LINK: PUBCHEM CID:439533
CH$LINK: INCHIKEY CXQWRCVTCMQVQX-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 303.25

PK$SPLASH: splash10-0udr-0289000000-4c575af554f3aa37d246
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  124.0 1390.0 31
  125.0 6844.0 153
  176.0 1413.0 32
  177.0 3541.0 79
  179.0 1666.0 37
  284.0 6339.0 142
  285.0 44642.0 999
  302.0 17692.0 396
  303.0 33567.0 751
//