ACCESSION: MSBNK-RIKEN-PR101016
RECORD_TITLE: Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-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$NAME: Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside
CH$NAME: Kaem-3-Gal-6''-Rha-3''-Rha
CH$NAME: Kaempferol-3-Galactoside-6-Rhamnoside-3-Rhamnoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.21638
CH$SMILES: C(C(COC(C5O)OC(C(C5OC([H])(O6)C(C(C(C(C)6)O)O)O)O)C)1)(C(O)C(C(OC(=C(c(c4)ccc(O)c4)3)C(=O)c(c2O3)c(cc(c2)O)O)O1)O)O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
CH$LINK: CAS 83170-31-4
CH$LINK: INCHIKEY UYVBMGULWGRDQT-KABOUGNXSA-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$FOCUSED_ION: PRECURSOR_M/Z 741.22419
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0090100000-ef02f7c925beba5bec57
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0514 255.1 37
  85.0298 539.6 77
  117.0557 143.7 21
  129.0558 315.1 45
  163.0607 283.1 41
  287.0560 6968 999
  288.0597 316.5 45
  449.1116 820 118
  595.1708 302.6 43
  741.2242 619.7 89
//