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MassBank Record: MSBNK-RIKEN-PR100979

Quercetin-3-(6''-malonyl)-Glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100979
RECORD_TITLE: Quercetin-3-(6''-malonyl)-Glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: Quercetin-3-(6''-malonyl)-Glucoside
CH$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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 549.08805
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zfs-0149070000-4d71623ab560474415f6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  101.0141 2.522 177
  181.1069 2.841 200
  225.0899 3.375 237
  255.0084 4.404 309
  271.0041 7.803 548
  300.0042 14.22 999
  301.0112 7.608 534
  302.0136 2.401 169
  387.1231 4.36 306
  505.0595 13.94 979
  549.0881 3.73 262
  549.1680 7.677 539
//

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