MassBank Record: MSBNK-RIKEN_ReSpect-PS069609
ACCESSION: MSBNK-RIKEN_ReSpect-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
//