MassBank Record: BS003530



 5-Hydroxy-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: BS003530
RECORD_TITLE: 5-Hydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.11.23)
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$NAME: 5-Hydroxy-3',4'-dimethoxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H16O5 CH$EXACT_MASS: 300.0998 CH$SMILES: C1=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O CH$IUPAC: InChI=1S/C17H16O5/c1-20-13-7-6-10(8-16(13)21-2)15-9-12(19)17-11(18)4-3-5-14(17)22-15/h3-8,15,18H,9H2,1-2H3 CH$LINK: INCHIKEY GREZGBHTSQIMAQ-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:101834057
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 0.01 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8816-1505.21 AC$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$CHROMATOGRAPHY: RETENTION_TIME 974.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 299.09 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00oc-0190000000-ee9a8eb966f4528522cd PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 135.0088 826 826 225.0547 906 906 241.0490 999 999 269.0453 751 751 283.0581 757 757 284.0666 419 419 //

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