MassBank Record: BS003043



 Daidzein; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003043
RECORD_TITLE: Daidzein; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2013.07.27)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Daidzein CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.0579 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H] CH$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: CAS 486-66-8 CH$LINK: COMPTOX DTXSID9022310
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.029 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8839-3005.22 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 449.67 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0364 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0089-0930000000-b0386992bb469140031f PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 104.026 143 143 108.022 59 59 116.028 73 73 117.034 78 78 130.044 65 65 132.022 999 999 133.029 432 432 135.008 148 148 141.035 47 47 153.069 47 47 155.051 67 67 167.050 94 94 169.068 63 63 180.059 242 242 182.040 49 49 195.046 544 544 196.053 86 86 208.053 237 237 223.041 700 700 224.047 147 147 251.036 60 60 253.052 45 45 //

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