MassBank Record: PB005710



 Biochanin A; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM CID:5280373
AC$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 //