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MassBank Record: PR100225

Daidzein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: PR100225
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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 POSITIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 255.06571
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1790000000-de4c83c4c04f21356489
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0574 1134 181
  128.0664 509.4 81
  137.0274 1349 215
  152.0669 973 155
  153.0748 688.9 110
  181.0704 1143 182
  199.0808 1460 233
  227.0766 646.1 103
  237.0619 329 52
  255.0657 6270 999
//

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