MassBank Record: BS003257



 Diosmin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003257
RECORD_TITLE: Diosmin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2013.11.08)
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$NAME: Diosmin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C28H32O15 CH$EXACT_MASS: 608.1741 CH$SMILES: O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@]([H])(C(O[C@@]4([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])C([H])([H])[H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C(C2OC(C=5C(=C(C(OC([H])([H])[H])=C(O[H])C5[H])[H])[H])=C1[H])[H])[H] CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-YFAPSIMESA-N CH$LINK: CAS 520-27-4 CH$LINK: COMPTOX DTXSID4045892
AC$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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8767-2005.17 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 427.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 607.1664 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-052b-0091007000-37f41b107b871f3ae8d4 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 299.0566 999 999 300.0601 107 107 301.0625 39 39 607.1664 661 661 608.1717 174 174 609.1782 48 48 //

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