MassBank Record: BS003768



 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); 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: BS003768
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 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 313.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-01bi-0390000000-d1ee03265a9e735ff2d8 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 117.0348 812 812 119.0502 113 113 121.0298 161 161 124.0159 109 109 138.0315 120 120 145.0282 133 133 196.0518 97 97 211.0399 218 218 212.0483 153 153 221.0598 112 112 223.0396 351 351 224.0468 288 288 237.0558 152 152 239.0354 999 999 239.0625 83 83 240.0420 332 332 241.0430 139 139 251.0341 94 94 252.0439 408 408 268.0384 320 320 269.0436 104 104 //

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