MassBank Record: PB005721



 Genistein; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005721
RECORD_TITLE: Genistein; 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: 2181
COMMENT: CONFIDENCE: confident structure

CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5280961
AC$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$SPLASH: splash10-0uxu-0970000000-2cc2b429ddf3d4dc77f4 PK$NUM_PEAK: 166 PK$PEAK: m/z int. rel.int. 101.137 10.010 0 102.046 10.010 0 107.054 10.010 0 115.053 580.581 57 116.057 80.080 7 117.069 110.110 10 118.044 10.010 0 118.103 10.010 0 119.047 290.290 28 120.053 20.020 1 121.027 490.490 48 122.029 60.060 5 124.708 10.010 0 125.023 10.010 0 126.029 10.010 0 126.043 30.030 2 127.053 200.200 19 128.060 300.300 29 129.068 260.260 25 130.070 20.020 1 131.049 820.821 81 131.083 60.060 5 132.053 80.080 7 132.091 30.030 2 132.958 10.010 0 133.028 40.040 3 133.064 90.090 8 134.035 30.030 2 135.043 470.470 46 137.022 300.300 29 138.031 20.020 1 138.625 10.010 0 139.050 60.060 5 141.069 3113.113 310 141.112 10.010 0 141.146 20.020 1 142.072 390.390 38 143.050 40.040 3 144.056 400.400 39 145.030 900.901 89 145.062 260.260 25 146.030 40.040 3 146.066 70.070 6 147.044 560.561 55 147.078 100.100 9 147.432 10.010 0 148.046 60.060 5 149.022 1571.572 156 150.028 450.450 44 151.050 150.150 14 152.060 360.360 35 153.017 10000.000 999 153.238 10.010 0 153.689 10.010 0 154.019 550.551 54 154.077 20.020 1 155.047 480.480 47 156.053 80.080 7 157.062 240.240 23 158.175 10.010 0 159.045 990.991 98 159.073 200.200 19 160.048 110.110 10 160.078 40.040 3 161.053 30.030 2 163.036 240.240 23 163.053 10.010 0 164.041 30.030 2 165.017 630.631 62 166.019 30.030 2 167.033 80.080 7 168.054 360.360 35 169.062 3843.844 383 169.131 20.020 1 169.186 20.020 1 170.067 350.350 34 171.047 70.070 6 171.077 30.030 2 172.049 90.090 8 173.058 540.540 53 174.061 210.210 20 175.073 330.330 32 176.074 30.030 2 177.055 30.030 2 178.025 120.120 11 179.044 140.140 13 180.054 40.040 3 180.934 10.010 0 181.062 140.140 13 182.068 40.040 3 183.038 640.641 63 184.050 110.110 10 185.057 350.350 34 186.062 80.080 7 187.069 760.761 75 188.044 90.090 8 188.073 30.030 2 191.030 300.300 29 195.023 20.020 1 196.052 10.010 0 197.057 3943.944 393 198.061 770.771 76 199.069 90.090 8 200.043 1101.101 109 200.189 10.010 0 201.051 600.601 59 202.053 130.130 12 203.030 170.170 16 203.083 10.010 0 204.041 10.010 0 205.040 10.010 0 207.040 50.050 4 209.046 90.090 8 210.146 10.010 0 211.038 260.260 25 212.051 30.030 2 213.053 1121.121 111 214.056 440.440 43 215.067 6896.897 688 215.160 10.010 0 215.184 10.010 0 215.217 10.010 0 216.068 950.951 94 216.133 10.010 0 217.054 70.070 6 217.077 20.020 1 219.064 80.080 7 223.037 20.020 1 224.043 160.160 15 225.051 1081.081 107 226.058 700.701 69 227.067 250.250 24 227.134 10.010 0 227.180 10.010 0 228.038 560.561 55 229.045 380.380 37 230.059 20.020 1 231.030 10.010 0 235.036 140.140 13 236.032 20.020 1 241.046 350.350 34 242.054 830.831 82 243.062 4784.785 477 243.136 10.010 0 244.066 750.751 74 245.063 20.020 1 247.056 30.030 2 252.036 90.090 8 252.958 10.010 0 253.046 4464.464 445 254.048 660.661 65 255.054 10.010 0 256.041 10.010 0 257.995 10.010 0 269.042 70.070 6 270.044 20.020 1 270.973 10.010 0 271.056 4474.475 446 272.059 720.721 71 272.122 30.030 2 273.064 10.010 0 284.025 20.020 1 285.029 20.020 1 348.240 10.010 0 498.593 10.010 0 891.363 10.010 0 //