ACCESSION: MSBNK-RIKEN-PR100965
RECORD_TITLE: Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside; 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$NAME: Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside
CH$NAME: Kaem-3-Rha-4''-Rha-7-Rha
CH$NAME: Cassinopin
CH$NAME: Kaempferol-3-Rhamnoside-4-Rhamnoside,-7-Rhamnoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₃H₄₀O₁₈
CH$EXACT_MASS: 724.22146
CH$SMILES: OC(C1O)C(O)C(Oc(c6)cc(c5c(O)6)OC(=C(C5=O)OC(C(O)3)OC(C)C(OC(O4)C(C(O)C(C4C)O)O)C3O)c(c2)ccc(O)c2)OC1C
CH$IUPAC: InChI=1S/C33H40O18/c1-10-19(36)22(39)25(42)31(45-10)48-15-8-16(35)18-17(9-15)49-29(13-4-6-14(34)7-5-13)30(21(18)38)51-33-27(44)24(41)28(12(3)47-33)50-32-26(43)23(40)20(37)11(2)46-32/h4-12,19-20,22-28,31-37,39-44H,1-3H3
CH$LINK: CAS 129369-23-9
CH$LINK: KNAPSACK C00005244
CH$LINK: INCHIKEY NLJNYZLJCNVCNR-UHFFFAOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 723.21363
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0040-0080940100-a3a1d8fa3b4f108ea398
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  285.0392 7635 999
  286.0439 1053 138
  431.0974 7361 963
  432.1029 1572 206
  577.1552 3555 465
  578.1602 991.1 130
  723.2136 1804 236
//