MassBank Record: BS003766



 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003766
RECORD_TITLE: 4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?); LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 313.1093 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0159-0190000000-1cb467a0ee587800d6be PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 109.0277 36 36 117.0342 90 90 119.0499 34 34 124.0164 26 26 132.0555 24 24 133.0641 29 29 137.0571 42 42 138.0301 48 48 139.0380 82 82 145.0277 100 100 149.0232 25 25 159.0440 26 26 164.0110 34 34 165.0178 43 43 166.0240 27 27 177.0175 48 48 179.0346 27 27 192.0434 24 24 223.0402 79 79 224.0472 34 34 225.0515 26 26 227.0704 29 29 237.0569 52 52 238.0609 62 62 239.0356 66 66 239.0700 25 25 240.0418 65 65 241.0470 35 35 249.0587 33 33 251.0350 29 29 251.0748 31 31 252.0430 321 321 252.0773 30 30 253.0485 61 61 254.0540 34 34 255.0658 228 228 256.0717 33 33 257.0813 111 111 265.0515 31 31 266.0594 236 236 267.0660 999 999 268.0379 647 647 268.0691 139 139 269.0422 106 106 269.0733 29 29 270.0421 23 23 279.0703 34 34 281.0837 302 302 282.0564 49 49 282.0853 55 55 283.0621 949 949 284.0665 148 148 285.0705 23 23 297.0784 64 64 298.0867 150 150 299.0860 31 31 313.1093 229 229 314.1110 69 69 //

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