MassBank Record: BS003434



 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: BS003434
RECORD_TITLE: 6,4'-Dimethoxyisoflavone-7-glucoside (Wistin); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.07.26)
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 0.02 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8527-1505.37 AC$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 297 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-07cj-0950000000-d2df8e44e05ee32f5619 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 115.0554 13 13 117.0361 112 112 118.0389 8 8 119.0155 17 17 127.0569 49 49 129.0358 36 36 132.0231 107 107 133.0275 12 12 139.0562 64 64 141.0358 233 233 142.0396 26 26 143.0510 180 180 144.0544 18 18 145.0299 25 25 145.0679 14 14 147.0091 14 14 153.0342 14 14 154.0431 125 125 155.0507 724 724 156.0538 69 69 165.0348 15 15 166.0414 13 13 167.0500 743 743 168.0533 82 82 169.0294 26 26 171.0437 27 27 173.0600 33 33 182.0357 190 190 183.0435 476 476 184.0465 56 56 186.0302 10 10 195.0428 999 999 196.0459 136 136 197.0219 20 20 210.0290 197 197 211.0365 665 665 212.0401 97 97 223.0361 74 74 224.0393 11 11 225.0520 17 17 238.0228 364 364 239.0302 958 958 240.0339 127 127 241.0355 9 9 253.0451 12 12 254.0523 34 34 266.0179 49 49 267.0240 20 20 //

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