ACCESSION: MSBNK-RIKEN-PR101024
RECORD_TITLE: Kaempferol-3-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Kaempferol-3-O-alpha-L-rhamnoside
CH$NAME: Kaempferol-3-Rhamnoside
CH$NAME: Kaem-3-Rha
CH$NAME: Afzelin
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10565
CH$SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
CH$LINK: CAS 482-39-3
CH$LINK: CHEMSPIDER 4475671
CH$LINK: KNAPSACK C00005140
CH$LINK: PUBCHEM CID:5316673
CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N
CH$LINK: COMPTOX DTXSID50197459

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 433.11346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-3190000000-58061f57dd819e7beeab
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0354 9.859 5
  71.0504 291.5 155
  85.0289 369.7 196
  99.5104 10.63 6
  107.0492 10.9 6
  111.0078 15.37 8
  121.0285 48.25 26
  129.0538 135.9 72
  137.0229 14.67 8
  147.0603 20.84 11
  153.0178 75.7 40
  157.0686 10.89 6
  165.0177 45.58 24
  213.0522 30.15 16
  231.0636 10.32 5
  241.0492 15.76 8
  258.0522 19.06 10
  286.9748 10.42 6
  287.0536 1882 999
  288.0566 43.67 23
  433.1135 17.68 9
//