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MassBank Record: PR100992

Quercetin-3,7-O-alpha-L-dirhamnopyranoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-

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

ACCESSION: PR100992
RECORD_TITLE: Quercetin-3,7-O-alpha-L-dirhamnopyranoside; 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$NAME: Quercetin-3,7-O-alpha-L-dirhamnopyranoside
CH$NAME: Quer-3-Rha-7-Rha
CH$NAME: Quercetin-3-rhamnoside-7-rhamnoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.15847
CH$SMILES: C(C1O)(C)OC(Oc(c5)cc(O2)c(c5O)C(C(OC(O4)C(C(C(C4C)O)O)O)=C(c(c3)ccc(O)c3O)2)=O)C(C1O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
CH$LINK: CAS 28638-13-3
CH$LINK: KNAPSACK C00005432
CH$LINK: INCHIKEY GXLQUHPXGLZNGE-BJBZVNFPSA-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 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 593.15064
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0046900000-73a97445a5429fdde45b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  283.0244 411.4 65
  285.0393 588.8 93
  299.0185 4183 661
  300.0269 591.3 93
  301.0345 6320 999
  430.0894 437.1 69
  446.0841 5907 934
  447.0930 3211 508
  593.1506 499.6 79
//

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