ACCESSION: MSBNK-RIKEN-PR101032
RECORD_TITLE: Quercetin-3-(6''-malonyl)-Glucoside; 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$NAME: Quercetin-3-(6''-malonyl)-Glucoside
CH$NAME: Quer-3-Glc-6''-Mal
CH$NAME: Quercetin 3-(6''-malonylglucoside)
CH$NAME: Quercetin-3-(6-malonyl)-Glucoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₄H₂₂O₁₅
CH$EXACT_MASS: 550.09587
CH$SMILES: OC(=O)CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
CH$LINK: CAS 96862-01-0
CH$LINK: KNAPSACK C00005956
CH$LINK: INCHIKEY NBQPHANHNTWDML-UJKBSQBPSA-N
CH$LINK: COMPTOX DTXSID20914276

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$FOCUSED_ION: PRECURSOR_M/Z 551.10369
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-1109020000-c49c3611546e36dfe348
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.0186 1.755 60
  99.5099 5.007 172
  100.5104 1.868 64
  127.0364 1.705 59
  303.0502 29 999
  303.0952 1.78 61
  551.1037 4.719 163
  551.1516 2.661 92
//