ACCESSION: MSBNK-RIKEN-PR100976
RECORD_TITLE: 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside; LC-ESI-QTOF; MS2; CE:30 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$NAME: 7-Methylquercetin-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₄H₄₂O₂₀
CH$EXACT_MASS: 770.22694
CH$SMILES: O(C(OCC(C(O)6)OC(C(O)C(O)6)OC(C(=O)3)=C(c(c5)cc(c(c5)O)O)Oc(c4)c3c(O)cc(OC)4)1)C(C)C(O)C(OC(C2O)OC(C)C(C2O)O)C1O
CH$IUPAC: InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1
CH$LINK: INCHIKEY NMGVHLDIHNFGQB-OTCPXFHUSA-N
CH$LINK: COMPTOX DTXSID50417705

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$MASS_SPECTROMETRY: DATE 2008.09.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 769.21911
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0006000900-7515f3ca39c23ae929c8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  314.0428 2661 385
  315.0503 3872 560
  316.0547 426.1 62
  769.2191 6907 999
  770.2242 2135 309
//