MassBank Record: BS003121



 Xanthohumol; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003121
RECORD_TITLE: Xanthohumol; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.04)
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$NAME: Xanthohumol CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H22O5 CH$EXACT_MASS: 354.1467 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])OC([H])([H])[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ CH$LINK: INCHIKEY ORXQGKIUCDPEAJ-YRNVUSSQSA-N CH$LINK: CAS 569-83-5 CH$LINK: COMPTOX DTXSID00893171
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8805-3005.49 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1230.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0009000000-adffe3727a9d190af9ea PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 233.0815 19 19 353.1393 999 999 354.1426 186 186 355.1452 22 22 //

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