ACCESSION: MSBNK-RIKEN-PR100637
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Daidzein
CH$NAME: Ddze
CH$NAME: 4',7-dihydroxyisoflavone
CH$NAME: Daidzeol
CH$NAME: 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone
CH$NAME: 7-Hydroxy-3-(4-hydroxy?phenyl)-4H-1-benzo?pyran-4-one
CH$NAME: 7-Hydroxy-3-(4-hydroxy?phenyl)?chromone
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
CH$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: CHEMSPIDER 4445025
CH$LINK: KAPPAVIEW KPC01261
CH$LINK: KEGG C10208
CH$LINK: KNAPSACK C00009380
CH$LINK: PUBCHEM CID:5281708
CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022310

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

PK$SPLASH: splash10-0udi-0290000000-56b4c039a64ab57d3e70
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0212 881.4 136
  132.0244 770.7 119
  133.0321 678.4 105
  135.0117 469.3 73
  180.0617 352.5 55
  195.0493 534.4 83
  208.0573 761.1 118
  209.0655 432.5 67
  223.0453 786.3 122
  224.0526 764.6 118
  253.0501 6453 999
  253.3113 564.8 87
  253.4480 1285 199
//