ACCESSION: MSBNK-RIKEN-PR101017
RECORD_TITLE: Kaempferol-3-Glucoside-2''-Rhamnoside-7-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$NAME: Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside
CH$NAME: Kaem-3-Glc-2''-Rha-7-Rha
CH$NAME: Kaempferol-3-Glucoside-2-Rhamnoside,-7-Rhamnoside?
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.21638
CH$SMILES: OC(C1O)C(O)C(Oc(c6)cc(c5c(O)6)OC(=C(C(=O)5)OC(C(OC(O4)(C(O)C(C(O)C(C)4)O)[H])3)OC(CO)C(C3O)O)c(c2)ccc(O)c2)OC1C
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
CH$LINK: CAS 162062-89-7
CH$LINK: INCHIKEY DDELFAUOHDSZJL-CPGGTDLHSA-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$SPLASH: splash10-000i-0090310000-55cae7782a9db91af18a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  71.0508 176.6 30
  85.0293 475.5 80
  129.0550 198.9 33
  287.0548 5957 999
  288.0586 274.8 46
  433.1134 2461 413
  434.1192 128.4 22
  595.1670 1018 171
  741.2242 458.2 77
//