MassBank Record: BS003258



 Diosmin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003258
RECORD_TITLE: Diosmin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.07)
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION CI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.879-2005.22 AC$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$CHROMATOGRAPHY: RETENTION_TIME 427.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000009000-afd1640b539ec58a4616 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 607.1672 999 999 608.1708 254 254 609.1722 56 56 610.1752 11 11 675.1541 63 63 676.1565 18 18 706.0838 17 17 743.1420 10 10 1215.3386 43 43 1216.3450 23 23 1217.3436 10 10 //

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