ACCESSION: MSBNK-BS-BS003541
RECORD_TITLE: Aspalathin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
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$FOCUSED_ION: PRECURSOR_M/Z 451.1219
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0339000000-31d4a128639c39235860
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  125.0247 54 54
  135.0457 89 89
  151.0045 23 23
  165.0560 17 17
  167.0353 207 207
  179.0359 17 17
  193.0144 164 164
  194.0184 19 19
  197.0451 32 32
  209.0459 258 258
  210.0488 30 30
  221.0457 39 39
  223.0250 73 73
  239.0562 135 135
  289.0725 61 61
  301.0713 16 16
  313.0716 30 30
  329.0674 80 80
  330.0722 23 23
  331.0839 999 999
  332.0871 132 132
  333.0886 17 17
  343.0818 15 15
  359.0811 30 30
  361.0948 214 214
  362.0981 41 41
//