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MassBank Record: PR040007

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

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

ACCESSION: PR040007
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.10.17, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4',7-dihydroxyisoflavone
CH$NAME: Daidzein
CH$NAME: Ddze
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: KAPPAVIEW KPC01261
CH$LINK: KEGG C10208
CH$LINK: KNAPSACK C00002517 C00009380
CH$LINK: PUBCHEM CID:5281708 SID:12394
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 253.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-0190000000-a9b6c8c416cb482a5dc1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0180 430 61
  132.0214 365 52
  133.0294 324 46
  135.0086 242 34
  180.0582 162 23
  195.0450 280 40
  196.0528 144 20
  208.0528 381 54
  209.0606 202 29
  223.0403 359 51
  224.0478 392 56
  225.0554 166 23
  253.0501 6945 999
  253.2921 169 24
//

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