MassBank Record: BS003442



 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin); 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: BS003442
RECORD_TITLE: 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin); LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8434-1505.04 AC$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$SPLASH: splash10-001j-0090000000-7b2ef0dc48884ee4c8f8 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 211.0376 1 1 223.0418 3 3 238.0275 2 2 239.0364 66 66 240.0385 5 5 253.0550 1 1 254.0594 68 68 255.0616 8 8 266.0245 2 2 267.0316 26 26 268.0363 3 3 281.0464 3 3 282.0555 999 999 282.1269 2 2 283.0586 102 102 284.0614 6 6 297.0792 805 805 298.0817 100 100 299.0847 8 8 304.0745 2 2 307.0617 1 1 //

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