ACCESSION: MSBNK-IPB_Halle-PB002427
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0kn9-0790000000-e534f752489cf0f09c65
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.032 93.910 8
  89.066 248.358 23
  91.045 3473.433 346
  104.055 262.687 25
  105.064 104.896 9
  116.052 211.164 20
  117.060 1050.149 104
  123.068 86.269 7
  127.078 132.239 12
  132.043 4619.105 460
  133.051 6602.985 659
  135.030 4099.702 408
  141.090 161.612 15
  143.073 260.298 25
  152.084 200.597 19
  153.040 406.149 39
  154.063 144.478 13
  155.071 359.403 34
  159.066 222.507 21
  160.037 374.925 36
  167.069 655.522 64
  168.075 452.537 44
  169.082 1704.478 169
  179.065 286.149 27
  180.070 2687.761 267
  181.077 659.702 64
  182.049 651.343 64
  183.056 661.493 65
  185.070 119.403 10
  195.054 3108.060 309
  196.059 3107.463 309
  197.066 2106.269 209
  207.052 385.672 37
  208.058 8537.313 852
  209.066 3628.657 361
  210.038 457.791 44
  211.046 469.075 45
  213.060 108.478 9
  223.045 8549.254 853
  224.052 7713.433 770
  225.061 2445.970 243
  226.032 208.836 19
  251.037 533.134 52
  252.045 1143.284 113
  253.051 10000.000 999
//