MassBank Record: BS003532



 5,6-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003532
RECORD_TITLE: 5,6-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.21)
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$NAME: 5,6-Dihydroxy-3',4'-dimethoxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H16O6 CH$EXACT_MASS: 316.0947 CH$SMILES: C1=C(C(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O)O CH$IUPAC: InChI=1S/C17H16O6/c1-21-12-5-3-9(7-15(12)22-2)14-8-11(19)16-13(23-14)6-4-10(18)17(16)20/h3-7,14,18,20H,8H2,1-2H3 CH$LINK: INCHIKEY IXPQVGYEEBKAPR-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:133052631
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8773-1505.16 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 700.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0009004000-481f78bd0e21f990fd38 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 271.0980 17 17 273.0782 16 16 297.0780 25 25 300.0653 16 16 313.0737 42 42 314.0776 13 13 315.0894 999 999 316.0926 151 151 317.0944 21 21 331.0843 13 13 383.0761 15 15 556.0020 22 22 637.1921 36 36 638.1952 12 12 653.1664 397 397 654.1698 138 138 655.1708 27 27 721.1544 17 17 985.2315 33 33 986.2346 18 18 989.2301 15 15 990.2349 11 11 991.2448 11 11 1022.1786 10 10 //

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