MassBank Record: BS003439



 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003439
RECORD_TITLE: 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.06)
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$NAME: 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C23H24O10 CH$EXACT_MASS: 460.1369 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(OC3=C(C(=C(C(=C3C2=O)[H])OC([H])([H])[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 CH$LINK: INCHIKEY YLYJXNTZVUEFJZ-DODNOZFWSA-N CH$LINK: CAS 19046-26-5
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8427-1505.04 AC$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$CHROMATOGRAPHY: RETENTION_TIME 505.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 505.14 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090000000-c27b52785102196f5be5 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 195.0459 5 5 211.0394 4 4 223.0413 7 7 225.0561 2 2 226.0627 2 2 238.0297 4 4 239.0361 159 159 240.0391 14 14 241.0412 1 1 253.0510 2 2 254.0595 171 171 255.0620 19 19 266.0222 4 4 267.0311 82 82 268.0339 6 6 281.0471 8 8 282.0555 999 999 282.1124 2 2 283.0580 109 109 284.0602 7 7 297.0784 146 146 298.0820 21 21 299.0824 2 2 //

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