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MassBank Record: PS069609

Distylin, Catechin hydrate, (+)-Dihydroquercetin, (+-)-Taxifolin, (2R,3R)-3,3',4',5,7-Pentahydroxyflavanone, Taxifoliol; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS069609
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 30

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

PK$SPLASH: splash10-0fb9-0911000000-41df9988f9e8f3a17404
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  124.0 12236.0 302
  125.0 40466.0 999
  149.0 2744.0 68
  151.0 7945.0 196
  153.0 3590.0 89
  176.0 3982.0 98
  180.0 2015.0 50
  199.0 1976.0 49
  217.0 1855.0 46
  275.0 2117.0 52
  285.0 8780.0 217
  303.0 12409.0 306
//

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