MassBank Record: BS003765



 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003765
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 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 313.1094 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0049000000-0d6c9535455ef9afb37f PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 139.0418 4 4 145.0286 7 7 158.0355 3 3 165.0173 3 3 166.0249 4 4 223.0413 4 4 237.0548 4 4 238.0650 5 5 251.0725 4 4 252.0419 6 6 252.0782 5 5 255.0672 20 20 256.0706 4 4 257.0844 9 9 266.0588 31 31 267.0671 125 125 268.0382 15 15 268.0716 14 14 269.0737 3 3 270.0895 7 7 280.0734 4 4 281.0828 34 34 282.0840 6 6 283.0619 97 97 284.0649 11 11 297.0767 6 6 298.0854 96 96 299.0877 17 17 300.0967 3 3 313.1094 999 999 314.1123 122 122 315.1140 18 18 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)