MassBank Record: BS003120



 Desmethylxanthohumol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003120
RECORD_TITLE: Desmethylxanthohumol; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.09.05)
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$NAME: Desmethylxanthohumol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C20H20O5 CH$EXACT_MASS: 340.1311 CH$SMILES: C(C(=C(C(C1=C(C(=C(C(=C1O[H])C(=O)/C(=C(/C2=C(C(=C(C(=C2[H])[H])O[H])[H])[H])\[H])/[H])O[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+ CH$LINK: INCHIKEY FUSADYLVRMROPL-UXBLZVDNSA-N CH$LINK: CAS 115063-39-3
AC$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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.034 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8715-3005.33 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 1126.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 339.121 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0940000000-46dc70d70ca70dcf01b4 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 107.049 22 22 109.065 66 66 119.049 999 999 120.052 70 70 131.085 29 29 132.092 21 21 133.065 208 208 134.068 27 27 145.029 24 24 149.061 25 25 151.076 106 106 175.074 91 91 176.009 102 102 177.016 32 32 190.025 22 22 191.071 33 33 219.064 702 702 220.067 115 115 233.081 95 95 245.080 57 57 246.089 23 23 339.121 85 85 340.127 22 22 //

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