MassBank Record: BS003184



 Diosmetin; 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: BS003184
RECORD_TITLE: Diosmetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2013.11.16)
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$NAME: Diosmetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O6 CH$EXACT_MASS: 300.0634 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 CH$LINK: INCHIKEY MBNGWHIJMBWFHU-UHFFFAOYSA-N CH$LINK: CAS 520-34-3 CH$LINK: COMPTOX DTXSID80199966
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.017 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8811-1505.2 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 634.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0190000000-77edda567cd76512c52d PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 107.0148 36 36 123.0073 36 36 132.0231 46 46 133.0305 57 57 134.0377 34 34 150.0007 32 32 151.0051 155 155 188.0483 28 28 200.0477 41 41 211.0424 63 63 227.0362 270 270 228.0426 95 95 239.0359 56 56 240.0413 23 23 255.0315 154 154 256.0392 334 334 257.0439 56 56 283.0248 77 77 284.0347 999 999 285.0388 148 148 286.0392 33 33 //

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