MassBank Record: BS003537



 5,7-Dihydroxy-3',4'-dimethoxyflavanone; 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: BS003537
RECORD_TITLE: 5,7-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.11.24)
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$NAME: 5,7-Dihydroxy-3',4'-dimethoxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H16O6 CH$EXACT_MASS: 316.0947 CH$SMILES: C1(=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O)O CH$IUPAC: InChI=1S/C17H16O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-7,14,18-19H,8H2,1-2H3 CH$LINK: INCHIKEY HRFSSDXPHTZMLA-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:14466293
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 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.22 AC$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 315.0869 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03y1-0973000000-8ffe3ebf2f444bde8fca PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 107.0137 36 36 108.0207 102 102 123.0067 59 59 124.0149 141 141 125.0235 43 43 136.0145 280 280 151.0014 120 120 152.0088 178 178 164.0098 999 999 165.0141 79 79 177.0183 33 33 195.9998 272 272 197.0014 34 34 199.0383 45 45 205.0864 23 23 213.0520 24 24 215.0359 22 22 217.0480 22 22 227.0708 24 24 229.0488 39 39 229.0887 21 21 230.0609 37 37 231.0602 24 24 241.0500 62 62 243.0303 33 33 245.0811 31 31 247.0954 21 21 253.0745 22 22 255.0673 23 23 257.0456 102 102 258.0522 79 79 259.0533 26 26 271.0616 140 140 272.0663 25 25 273.0769 205 205 274.0820 33 33 281.0473 39 39 285.0409 507 507 286.0448 47 47 299.0551 270 270 300.0629 249 249 301.0671 41 41 315.0869 511 511 316.0891 72 72 //

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