MassBank Record: BS003546



 Aspalathin; 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: BS003546
RECORD_TITLE: Aspalathin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2013.11.23)
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$NAME: Aspalathin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H24O11 CH$EXACT_MASS: 452.1319 CH$SMILES: C1(=C(C(=C(C(=C1C(C(C(=O)C2=C(C(=C(C(=C2O[H])[H])O[H])C3(C(C(C(C(O3)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])O[H])([H])[H])([H])[H])[H])O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1 CH$LINK: INCHIKEY VCPUQYKWJRESOC-VJXVFPJBSA-N CH$LINK: CAS 6027-43-6
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 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.22 AC$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$CHROMATOGRAPHY: RETENTION_TIME 279.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 451.13 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00n0-0900000000-317267c2e005616454de PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 109.0299 195 195 121.0300 106 106 123.0454 362 362 125.0247 583 583 135.0452 885 885 136.0497 71 71 137.0244 137 137 137.0605 216 216 151.0035 86 86 165.0557 84 84 167.0355 999 999 179.0348 181 181 193.0149 78 78 209.0461 252 252 //

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