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MassBank Record: PS039702

7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone, Ddze, 7-Hydroxy-3-(4-hydroxy?phenyl)-4H-1-benzo?pyran-4-one, Daidzein, Daidzeol, 7-Hydroxy-3-(4-hydroxy?phenyl)?chromone, 4',7-dihydroxyisoflavone; LC-ESI-QQ; MS2

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

ACCESSION: PS039702
RECORD_TITLE: 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone, Ddze, 7-Hydroxy-3-(4-hydroxy?phenyl)-4H-1-benzo?pyran-4-one, Daidzein, Daidzeol, 7-Hydroxy-3-(4-hydroxy?phenyl)?chromone, 4',7-dihydroxyisoflavone; 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 EXTRASYNTHESE S.A, 1048.
COMMENT: PRIMe compound in-house ID H0005
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$NAME: 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone
CH$NAME: Ddze
CH$NAME: 7-Hydroxy-3-(4-hydroxy?phenyl)-4H-1-benzo?pyran-4-one
CH$NAME: Daidzein
CH$NAME: Daidzeol
CH$NAME: 7-Hydroxy-3-(4-hydroxy?phenyl)?chromone
CH$NAME: 4',7-dihydroxyisoflavone
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Daidzein
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.241
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
CH$LINK: CAS 486-66-8
CH$LINK: KEGG C10208
CH$LINK: PUBCHEM CID:5281708
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 255.24

PK$SPLASH: splash10-0a4i-0090000000-30fa35679ea8fd432e4b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  253.0 65377.0 36
  254.0 337190.0 185
  255.0 1823757.0 999
//

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