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MassBank Record: PR040010

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: PR040010
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 POSITIVE
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 255.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0a4i-0490000000-3defe1cbaf29e0cd2d1f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0278 429 14
  81.0263 484 15
  91.0486 2075 68
  119.0466 448 14
  127.0528 353 11
  128.0605 1070 35
  129.0684 438 14
  131.0477 332 10
  137.0223 2961 97
  145.0287 441 14
  151.0536 339 11
  152.0621 2157 70
  153.0696 1559 51
  157.0652 536 17
  171.0810 515 16
  181.0655 2668 87
  184.0531 348 11
  197.0604 443 14
  199.0762 3721 122
  227.0717 1682 55
  237.0560 841 27
  255.0657 30460 999
  255.1463 1801 59
  256.0700 984 32
//

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