MassBank Record: BS003538



 5,7-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003538
RECORD_TITLE: 5,7-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 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 315.09 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4r-0930000000-523d684d8f49390fccf3 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 107.0138 217 217 108.0212 999 999 119.0513 125 125 123.0069 227 227 124.0162 305 305 125.0233 111 111 133.0289 90 90 135.0438 135 135 136.0150 839 839 147.0440 102 102 151.0021 358 358 152.0086 92 92 155.0486 72 72 164.0096 754 754 165.0139 76 76 174.0352 75 75 175.0378 136 136 185.0591 80 80 189.0529 128 128 196.0002 257 257 199.0378 172 172 200.0435 95 95 213.0548 86 86 215.0332 78 78 216.0405 65 65 217.0484 107 107 227.0712 172 172 229.0496 92 92 230.0569 66 66 241.0489 145 145 243.0314 123 123 255.0639 86 86 257.0445 341 341 258.0482 108 108 271.0619 184 184 285.0407 316 316 299.0574 191 191 //

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)