ACCESSION: MSBNK-BS-BS003481
RECORD_TITLE: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.22)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Kaempferol-3-O-glucoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.1006
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-QSOFNFLRSA-N
CH$LINK: CAS 480-10-4

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8796-1505.22
AC$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 362.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0000900030-4139a6b8a2e916a0ea74
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  447.0936 999 999
  448.0968 178 178
  449.0984 27 27
  515.0837 19 19
  565.0348 7 7
  666.0262 6 6
  895.2084 340 340
  896.2118 143 143
  897.2157 40 40
  898.2160 7 7
  1343.3361 22 22
  1343.8378 9 9
  1344.3347 19 19
//