ACCESSION: MSBNK-IPB_Halle-PB005710
RECORD_TITLE: Biochanin A; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fe3-0190000000-c5e36abf786412e0c524
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  118.040 160.160 15
  119.043 20.020 1
  121.028 60.060 5
  121.065 10.010 0
  123.042 380.380 37
  124.014 330.330 32
  125.016 10.010 0
  128.061 20.020 1
  130.040 20.020 1
  131.047 40.040 3
  132.054 30.030 2
  133.063 240.240 23
  134.067 10.010 0
  135.042 40.040 3
  137.021 10.010 0
  139.038 60.060 5
  140.053 10.010 0
  141.067 50.050 4
  144.052 40.040 3
  145.028 10.010 0
  145.062 60.060 5
  146.069 30.030 2
  147.041 20.020 1
  149.021 710.711 70
  150.027 60.060 5
  151.039 10.010 0
  152.009 1891.892 188
  153.016 960.961 95
  154.018 50.050 4
  155.046 10.010 0
  157.060 20.020 1
  158.035 610.611 60
  159.040 70.070 6
  159.075 30.030 2
  160.051 10.010 0
  161.059 20.020 1
  161.093 50.050 4
  163.038 60.060 5
  165.067 10.010 0
  167.031 30.030 2
  168.055 100.100 9
  169.062 120.120 11
  170.019 600.601 59
  171.031 30.030 2
  172.048 40.040 3
  173.059 80.080 7
  176.042 10.010 0
  177.049 10.010 0
  179.031 260.260 25
  180.037 20.020 1
  181.064 20.020 1
  183.048 20.020 1
  183.073 70.070 6
  184.052 30.030 2
  185.057 90.090 8
  186.063 160.160 15
  187.072 50.050 4
  191.031 10.010 0
  192.039 10.010 0
  196.048 100.100 9
  197.057 590.591 58
  198.063 100.100 9
  199.069 40.040 3
  200.043 90.090 8
  201.052 150.150 14
  202.060 10.010 0
  210.032 30.030 2
  211.038 40.040 3
  211.070 150.150 14
  212.046 70.070 6
  213.052 3953.954 394
  214.057 1061.061 105
  215.064 130.130 12
  216.038 200.200 19
  217.043 20.020 1
  217.073 10.010 0
  224.043 160.160 15
  225.051 520.520 51
  226.058 300.300 29
  227.056 90.090 8
  228.041 50.050 4
  229.082 3963.964 395
  230.086 430.430 42
  231.087 10.010 0
  235.039 10.010 0
  239.065 80.080 7
  240.070 20.020 1
  241.046 1661.662 165
  241.787 10.010 0
  242.053 7477.477 746
  242.171 10.010 0
  243.057 820.821 81
  244.062 20.020 1
  252.037 770.771 76
  252.109 10.010 0
  253.046 4854.855 484
  254.049 580.581 57
  255.057 140.140 13
  256.058 30.030 2
  257.077 190.190 18
  258.080 20.020 1
  261.067 20.020 1
  267.059 80.080 7
  268.733 10.010 0
  269.040 5275.275 526
  269.891 10.010 0
  270.048 7757.758 774
  271.051 860.861 85
  272.051 20.020 1
  274.045 70.070 6
  284.796 10.010 0
  284.969 10.010 0
  285.071 10000.000 999
  286.075 1331.331 132
  286.196 10.010 0
  287.072 50.050 4
//