ACCESSION: MSBNK-IPB_Halle-PB000861
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: 421
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udl-3900000000-e8162c1006d0804fda78
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  53.039 297.956 28
  55.018 768.963 75
  65.038 3791.067 378
  68.997 557.305 54
  77.038 378.955 36
  78.046 313.702 30
  81.034 1845.572 183
  89.039 356.397 34
  91.055 6940.197 693
  92.058 204.845 19
  93.034 134.852 12
  103.055 260.712 25
  105.035 756.094 74
  106.042 607.721 59
  107.049 152.460 14
  109.028 357.608 34
  115.054 1315.821 130
  116.060 168.812 15
  118.042 399.394 38
  119.050 798.789 78
  121.029 589.402 57
  127.053 915.519 90
  128.060 4452.688 444
  129.067 814.837 80
  131.048 1037.396 102
  134.036 320.363 31
  137.024 3388.342 337
  139.055 153.974 14
  141.071 962.755 95
  142.077 149.008 13
  143.086 208.478 19
  144.057 264.951 25
  145.064 559.879 54
  147.044 362.604 35
  150.047 155.185 14
  151.055 1154.126 114
  152.062 10000.000 999
  153.070 3342.922 333
  154.076 250.265 24
  155.059 970.174 96
  156.060 204.693 19
  157.067 461.620 45
  163.059 227.858 21
  165.075 250.871 24
  168.062 222.256 21
  169.070 1110.977 110
  170.077 319.001 30
  171.084 312.036 30
  179.067 283.573 27
  180.064 120.212 11
  181.072 3859.198 384
  182.078 482.362 47
  184.059 678.880 66
  197.066 1293.414 128
  198.073 418.471 40
  199.082 419.076 40
  209.070 139.864 12
  237.061 148.569 13
//