ACCESSION: MSBNK-RIKEN-PR101020
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 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$NAME: Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 725.22927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-3290400100-3ffda0fceb9346ce74c2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  71.0509 234.6 121
  83.0502 140.7 73
  85.0295 483.3 249
  111.0448 157.1 81
  129.0553 293.2 151
  147.0658 85.41 44
  153.0541 77.67 40
  171.0656 42.53 22
  239.0923 237.3 122
  257.1018 62.14 32
  275.1136 64.29 33
  287.0555 1938 999
  288.0581 94.05 48
  293.1229 39.15 20
  433.1141 1198 618
  434.1191 69.12 36
  579.1735 125.6 65
  725.2292 278.4 144
//