ACCESSION: MSBNK-IPB_Halle-PB000842
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0faa-0920000000-edcf73d8925904649c95
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  55.020 614.035 60
  65.040 403.051 39
  68.999 341.876 33
  81.036 387.490 37
  89.040 158.200 14
  91.056 3957.284 394
  93.036 137.757 12
  105.035 463.463 45
  106.042 270.175 26
  109.029 291.381 28
  115.054 543.707 53
  118.041 281.465 27
  119.050 2166.285 215
  121.028 1207.780 119
  127.052 309.992 29
  128.061 2840.580 283
  129.069 1954.233 194
  131.049 1063.921 105
  133.028 789.779 77
  134.036 682.990 67
  137.023 10000.000 999
  138.027 283.448 27
  141.071 572.082 56
  143.086 1183.524 117
  144.061 162.471 15
  145.029 1583.524 157
  147.044 232.189 22
  149.024 997.407 98
  151.054 417.086 40
  152.062 3949.657 393
  153.070 5990.847 598
  154.075 377.880 36
  155.062 547.368 53
  156.059 135.515 12
  157.066 2074.752 206
  158.071 100.488 9
  165.074 393.745 38
  167.040 106.941 9
  168.060 146.865 13
  169.069 729.062 71
  170.076 260.107 25
  171.084 2366.133 235
  175.043 235.545 22
  179.065 113.654 10
  181.069 9855.072 984
  182.076 1130.130 112
  184.057 1310.602 130
  185.064 314.569 30
  197.064 1252.937 124
  198.071 894.432 88
  199.078 9856.598 984
  200.082 499.924 48
  209.067 1340.198 133
  210.072 442.715 43
  211.079 303.890 29
  212.052 299.619 28
  213.059 128.680 11
  225.055 236.918 22
  226.063 468.040 45
  227.070 4575.133 456
  228.074 220.290 21
  237.056 3098.398 308
  238.060 171.777 16
  255.068 4729.214 471
  256.072 267.124 25
//