ACCESSION: MSBNK-BS-BS003544
RECORD_TITLE: Aspalathin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
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$FOCUSED_ION: PRECURSOR_M/Z 451.1268
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0004900000-8a9fed14120bd0eec309
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  329.0676 145 145
  330.0704 30 30
  331.0837 400 400
  332.0866 66 66
  333.0893 7 7
  359.0785 16 16
  361.0937 30 30
  362.0968 6 6
  433.1165 6 6
  449.1116 169 169
  450.1145 43 43
  451.1268 999 999
  452.1300 136 136
  453.1316 22 22
//