MassBank Record: PB002428



 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: PB002428
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-2920000000-fac216a92b3fa4914a04 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 63.052 205.985 19 65.032 770.355 76 67.047 123.173 11 77.066 156.715 14 89.064 487.613 47 91.043 5335.421 532 92.051 139.388 12 93.059 118.998 10 95.072 120.181 11 104.055 1571.329 156 105.063 105.289 9 107.042 150.313 14 116.052 290.049 28 117.060 888.657 87 127.077 93.737 8 129.058 151.914 14 130.064 135.908 12 132.043 10000.000 999 133.051 2985.386 297 135.030 826.722 81 141.060 317.884 30 143.073 178.497 16 152.085 156.089 14 153.044 149.756 13 154.063 412.874 40 155.071 234.308 22 167.068 1615.866 160 168.073 177.662 16 169.081 473.904 46 180.069 2154.488 214 182.049 392.971 38 183.055 137.926 12 195.052 6687.543 667 196.057 532.568 52 197.064 161.656 15 208.058 2699.374 268 223.045 5680.584 567 224.053 500.348 49 251.037 246.834 23 //