ACCESSION: MSBNK-IPB_Halle-PB002428
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:55 eV; [M-H]-
DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1801
COMMENT: CONFIDENCE confident structure

CH$NAME: Daidzein
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Isoflavone
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.05791
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
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: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N
CH$LINK: KEGG C10208
CH$LINK: PUBCHEM CID:5281708
CH$LINK: COMPTOX DTXSID9022310

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-2920000000-fac216a92b3fa4914a04
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  63.052 205.985 19
  65.032 770.355 76
  67.047 123.173 11
  77.066 156.715 14
  89.064 487.613 47
  91.043 5335.421 532
  92.051 139.388 12
  93.059 118.998 10
  95.072 120.181 11
  104.055 1571.329 156
  105.063 105.289 9
  107.042 150.313 14
  116.052 290.049 28
  117.060 888.657 87
  127.077 93.737 8
  129.058 151.914 14
  130.064 135.908 12
  132.043 10000.000 999
  133.051 2985.386 297
  135.030 826.722 81
  141.060 317.884 30
  143.073 178.497 16
  152.085 156.089 14
  153.044 149.756 13
  154.063 412.874 40
  155.071 234.308 22
  167.068 1615.866 160
  168.073 177.662 16
  169.081 473.904 46
  180.069 2154.488 214
  182.049 392.971 38
  183.055 137.926 12
  195.052 6687.543 667
  196.057 532.568 52
  197.064 161.656 15
  208.058 2699.374 268
  223.045 5680.584 567
  224.053 500.348 49
  251.037 246.834 23
//