MassBank Record: BS003767



 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003767
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 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$SPLASH: splash10-014i-0190000000-34aabcc8b5642c88250d PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 116.0288 82 82 117.0352 285 285 119.0503 63 63 121.0287 86 86 124.0150 119 119 132.0584 49 49 137.0234 82 82 138.0311 71 71 145.0289 151 151 149.0232 59 59 164.0105 99 99 179.0340 66 66 207.0466 48 48 212.0459 60 60 222.0654 67 67 223.0390 354 354 223.0778 72 72 224.0481 163 163 225.0555 52 52 227.0714 157 157 237.0578 145 145 238.0624 109 109 239.0351 479 479 240.0423 368 368 241.0480 101 101 251.0346 52 52 252.0434 725 725 253.0452 173 173 254.0546 57 57 255.0653 133 133 257.0810 58 58 265.0503 100 100 266.0601 289 289 267.0307 56 56 267.0660 233 233 268.0385 999 999 268.0676 50 50 269.0388 125 125 270.0434 56 56 281.0837 190 190 282.0514 121 121 283.0603 165 165 297.0803 47 47 //

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