MassBank Record: BS003534



 5,6-Dihydroxy-3',4'-dimethoxyflavanone; 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: BS003534
RECORD_TITLE: 5,6-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:20 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$NAME: 5,6-Dihydroxy-3',4'-dimethoxyflavanone CH$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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$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 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.22 AC$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$CHROMATOGRAPHY: RETENTION_TIME 700.8 sec
MS$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$SPLASH: splash10-01b9-0189000000-168ac7e87b3115e83e00 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 150.0000 289 289 230.0592 432 432 256.0742 370 370 272.0687 318 318 273.0774 307 307 274.0808 399 399 297.0764 256 256 300.0657 372 372 313.0675 286 286 315.0869 999 999 316.0971 432 432 //

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)