ACCESSION: MSBNK-IPB_Halle-PB000262
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udl-0790000000-dfcd1ad0cd74fa25c9c6
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  67.016 97.667 8
  68.995 140.479 13
  79.053 129.319 11
  90.044 210.025 20
  96.018 146.280 13
  103.053 247.037 23
  105.066 375.851 36
  107.047 285.498 27
  111.010 365.195 35
  115.052 161.538 15
  118.040 2940.101 293
  119.047 305.801 29
  121.036 970.996 96
  123.040 2759.143 274
  124.012 3203.026 319
  129.064 120.555 11
  130.042 266.961 25
  131.049 275.599 26
  132.052 206.810 19
  133.062 1339.218 132
  135.043 179.130 16
  136.016 100.378 9
  139.041 279.256 26
  141.070 330.139 32
  144.052 211.349 20
  145.058 527.238 51
  146.070 93.569 8
  149.022 2870.744 286
  151.041 90.794 8
  152.009 7925.599 791
  153.018 3543.506 353
  155.058 187.768 17
  157.062 178.499 16
  158.038 2899.117 288
  159.060 331.652 32
  161.078 353.972 34
  163.041 233.607 22
  167.039 109.647 9
  168.059 518.474 50
  169.066 427.238 41
  170.026 862.547 85
  171.052 269.609 25
  172.053 193.064 18
  173.066 285.876 27
  179.037 798.235 78
  181.068 112.989 10
  183.066 464.313 45
  184.054 183.543 17
  185.062 608.575 59
  186.067 700.504 69
  187.074 227.932 21
  196.054 338.462 32
  197.061 1752.837 174
  198.068 234.615 22
  199.062 150.063 14
  200.049 226.734 21
  201.067 433.417 42
  211.066 384.174 37
  212.056 210.908 20
  213.057 7673.392 766
  214.065 1450.820 144
  215.068 115.826 10
  216.045 417.528 40
  224.049 382.409 37
  225.056 1006.305 99
  226.064 271.816 26
  227.050 205.612 19
  229.088 4713.115 470
  230.091 149.433 13
  241.052 3587.642 357
  242.060 10000.000 999
  243.064 373.392 36
  252.047 824.086 81
  253.054 4964.060 495
  254.060 203.026 19
  269.050 5451.450 544
  270.058 4753.468 474
  271.061 153.531 14
  285.076 4378.310 436
  286.080 162.421 15
//