MassBank Record: BS003744



 5,7-Dimethoxy-4'-hydroxyflavanone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003744
RECORD_TITLE: 5,7-Dimethoxy-4'-hydroxyflavanone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.05)
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$NAME: 5,7-Dimethoxy-4'-hydroxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C17H16O5 CH$EXACT_MASS: 300.0998 CH$SMILES: O=C1C=2C(OC(C=3C(=C(C(O[H])=C(C3[H])[H])[H])[H])(C1([H])[H])[H])=C(C(OC([H])([H])[H])=C(C2OC([H])([H])[H])[H])[H] CH$IUPAC: InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 CH$LINK: INCHIKEY REBBZOCNEVVAPX-UHFFFAOYSA-N CH$LINK: CAS 26207-67-0 CH$LINK: COMPTOX DTXSID40414920
AC$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: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8801-1505.2 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 639 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0092000000-3852931919159fd64dee PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 112.9862 8 8 174.9570 8 8 180.9734 5 5 235.9264 16 16 239.9029 6 6 242.9439 16 16 248.9600 16 16 299.0919 999 999 300.0957 160 160 301.0966 18 18 304.9138 7 7 310.9290 12 12 316.9471 10 10 335.0683 8 8 345.0968 61 61 346.1005 10 10 378.9157 10 10 490.0154 5 5 599.1945 9 9 655.9920 5 5 666.0217 39 39 //

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