ACCESSION: MSBNK-RIKEN-PR100994
RECORD_TITLE: Kaempferol-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside; 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$NAME: Kaempferol-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside
CH$NAME: kaem-3-(Rha-Glu)-7-Rha
CH$NAME: kaempferol-3-neohesperidoside-7-rhamnoside
CH$NAME: Kaempferol-3-O-alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside
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$LINK: KNAPSACK C00005237
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 739.20855
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001u-0090260600-3017f69c570cbba9866b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  255.0301 573.1 142
  283.0252 2875 710
  284.0331 2852 705
  285.0410 999.4 247
  430.0928 1426 352
  431.0981 363.7 90
  593.1522 4043 999
  594.1598 1063 263
  739.2086 4018 993
  740.2173 1320 326
//