MassBank Record: PB000885



 Genistein; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000885
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 441
COMMENT: CONFIDENCE: confident structure

CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: Natural Product; Isoflavone CH$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$LINK: KEGG C06563 CH$LINK: PUBCHEM CID:5280961
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014l-4900000000-5490c0b819842ba4a872 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 53.040 119.678 10 55.018 371.807 36 63.023 114.040 10 65.038 3284.768 327 67.017 1175.970 116 68.996 2268.685 225 77.038 307.852 29 79.055 148.344 13 81.035 320.908 31 83.014 135.156 12 89.039 461.873 45 91.055 10000.000 999 92.059 168.780 15 93.034 138.184 12 95.014 247.871 23 97.030 336.235 32 103.056 629.707 61 105.037 288.363 27 106.042 108.477 9 107.049 1350.237 134 108.022 161.154 15 109.029 172.621 16 111.009 230.274 22 115.054 5422.895 541 116.060 465.468 45 117.069 547.209 53 118.041 264.901 25 119.050 1555.724 154 121.028 1926.206 191 125.024 118.884 10 127.053 693.661 68 128.061 801.892 79 129.068 370.104 36 131.049 1200.757 119 135.044 515.989 50 137.024 237.465 22 139.055 398.297 38 140.063 185.676 17 141.071 3829.707 381 142.075 134.475 12 144.057 724.125 71 145.062 844.844 83 147.044 426.490 41 149.024 625.544 61 150.036 447.493 43 151.055 439.546 42 152.062 709.366 69 153.019 6244.087 623 154.025 118.770 10 155.054 1283.255 127 157.067 240.303 23 159.052 424.409 41 163.045 344.182 33 165.023 153.586 14 168.062 915.232 90 169.070 1828.382 181 170.075 111.485 10 171.050 245.222 23 172.057 152.261 14 173.065 173.756 16 179.060 279.659 26 181.072 118.448 10 183.051 216.083 20 185.068 171.372 16 187.067 264.333 25 191.042 100.473 9 197.066 1327.152 131 200.053 403.406 39 201.060 93.037 8 213.062 377.294 36 215.077 313.340 30 253.058 155.724 14 //