MassBank Record: BS003583



 3',4'-Dimethoxy-7-hydroxyflavanone; 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: BS003583
RECORD_TITLE: 3',4'-Dimethoxy-7-hydroxyflavanone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.01.11)
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$NAME: 3',4'-Dimethoxy-7-hydroxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H14O5 CH$EXACT_MASS: 298.0841 CH$SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)OC CH$IUPAC: InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3 CH$LINK: INCHIKEY MEDOAKSPIIOKFU-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5378518
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 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8752-1505.16 AC$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$CHROMATOGRAPHY: RETENTION_TIME 744.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0953 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0f7k-0090000000-92d1ea5236da21d510eb PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 253.0522 621 621 254.0550 79 79 266.0598 47 47 267.0680 349 349 268.0716 47 47 279.0680 25 25 281.0474 999 999 282.0500 113 113 295.0632 775 775 296.0699 424 424 297.0728 47 47 311.0953 56 56 //