ACCESSION: MSBNK-IPB_Halle-PB005711
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2161
COMMENT: CONFIDENCE confident structure

CH$NAME: Biochanin A
CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Phytoestrogens
CH$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$LINK: PUBCHEM CID:5280373
CH$LINK: COMPTOX DTXSID1022394

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dl-0290000000-a8f84ce50fd8ea5a877e
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  115.052 60.060 5
  116.061 10.010 0
  118.040 210.210 20
  119.047 30.030 2
  121.026 70.070 6
  121.063 30.030 2
  123.042 210.210 20
  124.014 550.551 54
  125.018 20.020 1
  126.030 10.010 0
  127.053 20.020 1
  128.060 50.050 4
  129.066 50.050 4
  130.039 130.130 12
  130.081 10.010 0
  131.047 130.130 12
  132.053 70.070 6
  133.064 270.270 26
  134.035 10.010 0
  134.070 10.010 0
  135.043 30.030 2
  137.020 40.040 3
  139.043 70.070 6
  140.059 50.050 4
  141.068 160.160 15
  142.072 10.010 0
  144.054 70.070 6
  145.028 10.010 0
  145.062 210.210 20
  146.067 60.060 5
  147.044 30.030 2
  149.022 500.500 49
  150.028 50.050 4
  152.008 1621.622 161
  153.016 1311.311 130
  154.019 50.050 4
  155.049 50.050 4
  156.055 20.020 1
  157.063 110.110 10
  158.034 1221.221 121
  159.040 160.160 15
  160.049 40.040 3
  161.060 60.060 5
  161.096 20.020 1
  163.036 50.050 4
  165.017 10.010 0
  165.068 20.020 1
  167.036 30.030 2
  168.055 370.370 36
  169.063 230.230 22
  170.019 450.450 44
  171.038 150.150 14
  171.067 10.010 0
  172.048 110.110 10
  173.057 90.090 8
  174.062 10.010 0
  175.038 10.010 0
  176.047 30.030 2
  177.045 10.010 0
  179.033 160.160 15
  180.049 20.020 1
  181.064 40.040 3
  183.046 50.050 4
  183.075 70.070 6
  184.050 110.110 10
  185.057 440.440 43
  186.064 430.430 42
  187.068 90.090 8
  188.057 20.020 1
  192.035 10.010 0
  195.039 20.020 1
  196.049 170.170 16
  197.057 1011.011 100
  198.062 240.240 23
  199.042 60.060 5
  200.044 170.170 16
  201.053 140.140 13
  203.032 40.040 3
  207.038 10.010 0
  210.027 20.020 1
  211.061 130.130 12
  212.046 140.140 13
  212.905 10.010 0
  213.051 10000.000 999
  213.260 10.010 0
  213.402 10.010 0
  214.057 2202.202 219
  214.127 10.010 0
  215.062 210.210 20
  216.038 520.520 51
  217.044 60.060 5
  224.043 370.370 36
  225.051 1061.061 105
  226.058 310.310 30
  227.036 150.150 14
  228.037 90.090 8
  229.082 1901.902 189
  230.085 220.220 21
  231.084 10.010 0
  235.035 10.010 0
  239.068 20.020 1
  240.048 20.020 1
  240.076 10.010 0
  241.046 4354.355 434
  242.053 7617.618 760
  242.243 10.010 0
  242.368 10.010 0
  243.057 850.851 84
  244.063 20.020 1
  252.038 460.460 45
  253.046 3603.604 359
  254.048 470.470 46
  255.056 50.050 4
  256.033 30.030 2
  256.069 10.010 0
  257.074 50.050 4
  261.068 10.010 0
  267.065 30.030 2
  269.040 5705.706 569
  269.217 10.010 0
  270.046 3303.303 329
  271.051 390.390 38
  274.042 60.060 5
  285.071 1521.522 151
  286.074 210.210 20
//