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MassBank Record: PT203973

7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone, 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one, 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-QTOF; MS2

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

ACCESSION: PT203973
RECORD_TITLE: 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone, 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one, 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-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
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: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 253.05011

PK$SPLASH: splash10-0089-2970000000-957251cfedf313d0c4ac
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  89.0396 201.8 97
  91.019 2089.0 999
  117.0341 249.2 119
  132.021 1672.0 800
  133.0291 1669.0 798
  135.0083 848.7 406
  167.0494 208.7 100
  169.0655 331.3 158
  180.0575 848.9 406
  182.0372 196.4 94
  195.0444 1118.0 535
  196.0523 590.7 282
  197.0598 255.8 122
  208.0525 1845.0 882
  209.0606 421.3 201
  223.0395 2054.0 982
  224.0475 1050.0 502
  225.0553 281.3 135
  253.0501 963.6 461
//

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