ACCESSION: MSBNK-RIKEN-PR100961
RECORD_TITLE: Kaempferol-3-Glucoside-2''-p-coumaroyl; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: Kaempferol-3-Glucoside-2''-p-coumaroyl
CH$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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 593.12951
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0190020000-f92d6e5d8dbbd10962cc
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  145.0294 249.6 96
  151.0033 223.4 86
  229.0507 177.1 68
  257.0460 181.5 69
  285.0402 2609 999
  286.0448 313.9 120
  307.0839 247 95
  593.1295 793.3 304
  594.1353 189.4 73
//