MassBank Record: BS003776



 2',4'-Dihydroxychalcone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003776
RECORD_TITLE: 2',4'-Dihydroxychalcone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.04)
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$NAME: 2',4'-Dihydroxychalcone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O3 CH$EXACT_MASS: 240.0786 CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])/C(=C(/C(=O)C2=C(C(=C(C(=C2[H])[H])O[H])[H])O[H])\[H])/[H])[H])[H])[H] CH$IUPAC: InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ CH$LINK: INCHIKEY JUMSUVHHUVPSOY-RMKNXTFCSA-N CH$LINK: CAS 25515-43-9
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.22 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 984 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0090000000-1e95c1448711047b0d01 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 112.9864 2 2 174.9550 1 1 239.0711 999 999 240.0746 109 109 241.0767 11 11 242.0794 1 1 242.9434 1 1 248.9605 1 1 307.0592 3 3 479.1517 2 2 666.0224 3 3 //

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