ACCESSION: MSBNK-IPB_Halle-PB000263
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.02.19, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 181
COMMENT: CONFIDENCE confident structure

CH$NAME: Biochanin A
CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Isoflavone
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.06847
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N
CH$LINK: KEGG C00814
CH$LINK: PUBCHEM CID:5280373
CH$LINK: COMPTOX DTXSID1022394

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$SPLASH: splash10-03dl-1940000000-d6a0d7d5a724d4c6e1db
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  55.015 86.873 7
  65.036 119.305 10
  67.016 286.036 27
  68.023 78.571 6
  68.995 574.196 56
  77.037 379.022 36
  79.052 416.602 40
  89.036 674.389 66
  90.044 1797.941 178
  91.051 231.403 22
  95.048 144.595 13
  96.018 754.183 74
  102.044 433.526 42
  103.052 531.210 52
  105.065 225.611 21
  107.046 95.302 8
  108.022 260.296 25
  111.009 378.829 36
  115.052 1386.744 137
  116.057 260.489 25
  117.061 300.193 29
  118.040 2758.044 274
  119.046 247.876 23
  121.037 1092.021 108
  123.038 513.964 50
  124.012 3942.729 393
  125.020 109.588 9
  127.049 208.172 19
  128.058 561.519 55
  129.063 675.676 66
  130.041 1119.691 110
  131.046 591.248 58
  132.051 249.099 23
  133.060 521.557 51
  134.037 111.583 10
  135.040 111.647 10
  136.014 151.802 14
  137.021 129.987 11
  139.052 608.365 59
  140.060 421.493 41
  141.068 882.883 87
  143.047 369.176 35
  144.053 359.588 34
  145.059 691.763 68
  147.043 141.763 13
  149.022 392.664 38
  151.049 107.979 9
  152.007 1464.607 145
  153.018 2318.533 230
  155.052 475.547 46
  156.055 84.427 7
  157.058 1028.314 101
  158.040 2025.097 201
  159.048 314.994 30
  160.052 204.118 19
  167.048 175.611 16
  168.057 1088.159 107
  169.064 600.965 59
  170.024 186.165 17
  171.044 1287.645 127
  172.051 168.855 15
  173.060 161.583 15
  179.047 140.541 13
  181.065 90.605 8
  183.052 266.731 25
  184.053 404.955 39
  185.061 1949.807 193
  186.067 583.269 57
  187.049 164.543 15
  195.047 205.277 19
  196.053 267.439 25
  197.060 1588.159 157
  198.059 126.319 11
  199.040 296.075 28
  200.047 163.256 15
  201.056 109.138 9
  211.049 136.808 12
  212.049 184.685 17
  213.055 10000.000 999
  214.061 830.116 82
  216.043 571.879 56
  224.047 259.717 24
  225.054 723.295 71
  227.036 230.245 22
  229.081 159.588 14
  241.050 4066.924 405
  242.058 1175.676 116
  253.052 894.466 88
  269.048 1453.024 144
//