ACCESSION: MSBNK-RIKEN-PR101018
RECORD_TITLE: Kaempferol-3-Glucoside-2''-p-coumaroyl; 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$NAME: Kaempferol-3-Glucoside-2''-p-coumaroyl
CH$NAME: Kaem-3-Glc-2pp-p-Cou
CH$NAME: Kaempferol-3-Glucoside-2-p-coumaroyl
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.13734
CH$SMILES: Oc(c1)cc(O2)c(C(=O)C(OC(O5)C(C(O)C(C5CO)O)OC(=O)C=Cc(c4)ccc(O)c4)=C2c(c3)ccc(c3)O)c(O)1
CH$IUPAC: InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+/t21-,24-,26+,29-,30+/m1/s1
CH$LINK: CAS 137018-32-7
CH$LINK: KNAPSACK C00005849
CH$LINK: INCHIKEY IKONEAPXVKTZFF-NLGJGAJZSA-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 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$FOCUSED_ION: PRECURSOR_M/Z 595.14515
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0942000000-91b66446c2eff9428cd7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  119.0483 103.2 96
  147.0427 1075 999
  148.0462 33.66 31
  165.0528 24.22 23
  231.0634 61.56 57
  273.0742 41.12 38
  287.0529 293.9 273
  291.0838 172.2 160
  309.0946 352.2 327
  595.1451 28.46 26
//