ACCESSION: MSBNK-RIKEN-PR100947
RECORD_TITLE: Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE:30 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$NAME: Kaempferol-3-O-beta-D-galactoside-7-O-alpha-L-rhamnoside
CH$NAME: Kaem-3-Gal-7-Rha
CH$NAME: Kaempferol-3-galactoside-7-rhamnoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.15847
CH$SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(c(c3)ccc(O)c3)2)=O)C(C1O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1
CH$LINK: CAS 38784-79-1
CH$LINK: KNAPSACK C00005178
CH$LINK: INCHIKEY JYXSWDCPHRTYGU-VYARGGPUSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 593.15064
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0090800000-253481210b8f01981c8d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  151.0029 228 32
  255.0301 313.7 44
  256.0384 73.71 10
  257.0455 79.73 11
  283.0247 7046 999
  284.0322 2663 378
  285.0407 5651 801
  286.0447 577.3 82
  327.0519 218.6 31
  430.0915 6802 964
  431.0979 1971 279
  432.1049 174.1 25
  447.0943 4959 703
  448.0985 765.1 108
  593.1506 167.2 24
//