MassBank Record: PB000861



 Daidzein; 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: PB000861
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.03.25, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 421
COMMENT: CONFIDENCE: confident structure

CH$NAME: Daidzein CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: Natural Product; Isoflavone CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.05791 CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N CH$LINK: KEGG C10208 CH$LINK: PUBCHEM CID:5281708
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: splash10-0udl-3900000000-e8162c1006d0804fda78 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 53.039 297.956 28 55.018 768.963 75 65.038 3791.067 378 68.997 557.305 54 77.038 378.955 36 78.046 313.702 30 81.034 1845.572 183 89.039 356.397 34 91.055 6940.197 693 92.058 204.845 19 93.034 134.852 12 103.055 260.712 25 105.035 756.094 74 106.042 607.721 59 107.049 152.460 14 109.028 357.608 34 115.054 1315.821 130 116.060 168.812 15 118.042 399.394 38 119.050 798.789 78 121.029 589.402 57 127.053 915.519 90 128.060 4452.688 444 129.067 814.837 80 131.048 1037.396 102 134.036 320.363 31 137.024 3388.342 337 139.055 153.974 14 141.071 962.755 95 142.077 149.008 13 143.086 208.478 19 144.057 264.951 25 145.064 559.879 54 147.044 362.604 35 150.047 155.185 14 151.055 1154.126 114 152.062 10000.000 999 153.070 3342.922 333 154.076 250.265 24 155.059 970.174 96 156.060 204.693 19 157.067 461.620 45 163.059 227.858 21 165.075 250.871 24 168.062 222.256 21 169.070 1110.977 110 170.077 319.001 30 171.084 312.036 30 179.067 283.573 27 180.064 120.212 11 181.072 3859.198 384 182.078 482.362 47 184.059 678.880 66 197.066 1293.414 128 198.073 418.471 40 199.082 419.076 40 209.070 139.864 12 237.061 148.569 13 //