ACCESSION: MSBNK-RIKEN-PR101052
RECORD_TITLE: Quercetin-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 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$NAME: Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside
CH$NAME: Quer-3-(Rha-Glu)-7-Rha
CH$NAME: Quercetin-3-neohesperidoside-7-rhamnoside
CH$NAME: Quercetin-3-O-alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₃H₄₀O₂₀
CH$EXACT_MASS: 756.21129
CH$SMILES: OC(C1O)C(O)C(Oc(c6)cc(c(c62)C(C(OC(C(OC(O5)(C(O)C(C(O)C(C)5)O)[H])4)OC(CO)C(C4O)O)=C(c(c3)cc(c(O)c3)O)O2)=O)O)OC1C
CH$IUPAC: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
CH$LINK: CAS 161993-01-7
CH$LINK: KNAPSACK C00005470
CH$LINK: INCHIKEY WLPJMCCYDZFCBL-HTMUFORZSA-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$FOCUSED_ION: PRECURSOR_M/Z 757.2191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009401000-3810b479bd01a4737437
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  85.0299 257.8 79
  303.0506 3261 999
  449.1100 1463 448
  611.1648 519.4 159
  757.2191 306.8 94
//