MassBank Record: BS003560



 Sakuranetin; 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: BS003560
RECORD_TITLE: Sakuranetin; LC-ESI-QTOF; MS2; CE:30 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$NAME: Sakuranetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H14O5 CH$EXACT_MASS: 286.0841 CH$SMILES: C(OC1=C(C(=C2C(=O)C(C(OC2=C1[H])(C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])([H])[H])O[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-UHFFFAOYSA-N CH$LINK: CAS 2957-21-3 CH$LINK: COMPTOX DTXSID10874774
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8822-1505.21 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 837 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 285 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0900000000-00444bc044647f8197d3 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 117.0347 5 5 119.0507 999 999 120.0540 56 56 121.0299 23 23 149.9962 36 36 164.0128 9 9 165.0200 148 148 166.0232 10 10 //

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