ACCESSION: MSBNK-RIKEN-PR100999
RECORD_TITLE: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; 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$NAME: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside
CH$NAME: Quer-3-Glc-7-Rha
CH$NAME: SPECIES
CH$NAME: quercetin-3-glucoside-7-rhamnoside
CH$NAME: Quercetin-3-O-b-glucopyranosyl-7-O-a-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.15338
CH$SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4CO)O)O)O)=C(c(c3)ccc(O)c3O)2)=O)C(C1O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
CH$LINK: CAS 18016-58-5
CH$LINK: KNAPSACK C00005428
CH$LINK: INCHIKEY OTUCXMIQUNROBJ-JFNZIVIESA-N
CH$LINK: COMPTOX DTXSID10936841

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$FOCUSED_ION: PRECURSOR_M/Z 609.14556
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0034900000-d422bba2ec01f8c36837
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  299.0186 2763 676
  300.0256 571.1 140
  301.0349 2608 638
  302.0387 254.8 62
  446.0848 4085 999
  447.0912 1701 416
  448.0959 176.1 43
  463.0879 761 186
  609.1456 359.8 88
//