MassBank Record: PB002427



 Daidzein; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB002427
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:40 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: 1801
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 NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0kn9-0790000000-e534f752489cf0f09c65 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 65.032 93.910 8 89.066 248.358 23 91.045 3473.433 346 104.055 262.687 25 105.064 104.896 9 116.052 211.164 20 117.060 1050.149 104 123.068 86.269 7 127.078 132.239 12 132.043 4619.105 460 133.051 6602.985 659 135.030 4099.702 408 141.090 161.612 15 143.073 260.298 25 152.084 200.597 19 153.040 406.149 39 154.063 144.478 13 155.071 359.403 34 159.066 222.507 21 160.037 374.925 36 167.069 655.522 64 168.075 452.537 44 169.082 1704.478 169 179.065 286.149 27 180.070 2687.761 267 181.077 659.702 64 182.049 651.343 64 183.056 661.493 65 185.070 119.403 10 195.054 3108.060 309 196.059 3107.463 309 197.066 2106.269 209 207.052 385.672 37 208.058 8537.313 852 209.066 3628.657 361 210.038 457.791 44 211.046 469.075 45 213.060 108.478 9 223.045 8549.254 853 224.052 7713.433 770 225.061 2445.970 243 226.032 208.836 19 251.037 533.134 52 252.045 1143.284 113 253.051 10000.000 999 //