MassBank Record: BS003764



 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003764
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
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$NAME: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C18H18O5 CH$EXACT_MASS: 314.1154 CH$SMILES: COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=C(C=C2)O)OC CH$IUPAC: InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ CH$LINK: INCHIKEY ZWNLSRDFHQCTQW-RMKNXTFCSA-N CH$LINK: PUBCHEM CID:5986673
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0093 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8799-1505.2 AC$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$CHROMATOGRAPHY: RETENTION_TIME 742.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1092 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0009000000-e767fdc701dc761033f2 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 283.0632 3 3 298.0853 2 2 299.0865 2 2 313.0679 2 2 313.1092 999 999 314.1128 130 130 315.1141 12 12 877.6237 2 2 //

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