ACCESSION: MSBNK-RIKEN-PR040009
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:30 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$SPLASH: splash10-0uem-1900000000-fa199caebb806e9eb0f9
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.0274 828 83
  68.9872 377 38
  77.0300 316 31
  81.0258 1297 131
  91.0482 7761 785
  91.0971 898 90
  93.0278 429 43
  105.0294 589 59
  106.0373 574 58
  109.0244 449 45
  115.0510 673 68
  119.0463 1540 155
  121.0257 831 84
  127.0519 938 94
  128.0599 3614 365
  128.1177 352 35
  129.0678 1535 155
  131.0473 1129 114
  133.0268 468 47
  134.0345 714 72
  137.0219 7779 786
  137.0815 800 80
  141.0690 703 71
  143.0849 809 81
  145.0271 780 78
  147.0430 337 34
  149.0226 541 54
  151.0536 972 98
  152.0615 6608 668
  152.1244 554 56
  153.0692 6130 620
  153.1321 541 54
  157.0647 1418 143
  165.0692 352 35
  169.0645 672 67
  170.0720 318 32
  171.0805 1382 139
  181.0648 9876 999
  181.1330 826 83
  182.0718 1004 101
  184.0518 1465 148
  197.0597 1694 171
  198.0672 1040 105
  199.0756 5111 516
  199.1470 371 37
  209.0602 703 71
  210.0677 321 32
  226.0628 364 36
  227.0706 1789 180
  237.0549 1372 138
  255.0657 1430 144
//