ACCESSION: MSBNK-RIKEN_ReSpect-PS039704
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 40

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

PK$SPLASH: splash10-0pb9-1790000000-a890a9c2284335f4fbbe
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0 1711.0 41
  90.0 4909.0 119
  91.0 13771.0 333
  119.0 3704.0 90
  128.0 1528.0 37
  129.0 1240.0 30
  136.0 4957.0 120
  137.0 20902.0 506
  145.0 1878.0 45
  149.0 1248.0 30
  152.0 2140.0 52
  153.0 5503.0 133
  171.0 1978.0 48
  181.0 7478.0 181
  184.0 1362.0 33
  197.0 1995.0 48
  198.0 4179.0 101
  199.0 20717.0 502
  226.0 2302.0 56
  227.0 6003.0 145
  237.0 2621.0 63
  251.0 1906.0 46
  252.0 3500.0 85
  253.0 9086.0 220
  254.0 21183.0 513
  255.0 41255.0 999
  256.0 7062.0 171
//