ACCESSION: MSBNK-RIKEN-PR100663
RECORD_TITLE: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kaempferol-3-O-glucoside
CH$NAME: Kaem-3-Glc
CH$NAME: Astragalin
CH$NAME: Astragaline
CH$NAME: Kaempferol-3-beta-D-glucopyranoside
CH$NAME: 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
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: CAS 480-10-4
CH$LINK: CHEMSPIDER 4445311
CH$LINK: KEGG C12249
CH$LINK: KNAPSACK C00005138
CH$LINK: PUBCHEM CID:5282102
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-QSOFNFLRSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 447.09276
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a7i-0090000000-d43f3a3dfafef985b9ef
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  151.0036 208.9 21
  163.0040 100.4 10
  211.0401 126.2 13
  227.0345 6315 641
  228.0424 152.7 15
  229.0512 420.6 43
  239.0348 113.8 12
  255.0290 9844 999
  255.2883 126 13
  255.4290 256.5 26
  256.0391 1401 142
  257.0477 331.1 34
  284.0327 7335 744
  285.0419 2158 219
  447.0928 100.5 10
//