MassBank Record: BS003540



 Aspalathin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003540
RECORD_TITLE: Aspalathin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.22 AC$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 451.1264 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0009000000-01e32f1179b48e5ee0e9 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 167.0352 8 8 193.0148 14 14 209.0457 7 7 223.0240 9 9 239.0556 6 6 289.0733 11 11 313.0716 5 5 329.0678 170 170 330.0706 34 34 331.0838 999 999 332.0872 125 125 333.0892 16 16 343.0837 6 6 359.0786 40 40 360.0821 10 10 361.0946 166 166 362.0977 26 26 373.0952 8 8 433.1151 16 16 449.1094 9 9 451.1264 40 40 452.1302 9 9 //

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