MassBank MassBank Search Contents Download

MassBank Record: PR100998

Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; 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: PR100998
RECORD_TITLE: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside; 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$NAME: Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 609.14556
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052b-0084609000-96355518776c4fd8359a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  151.0034 100.1 30
  255.0307 80.93 25
  271.0249 911.8 278
  272.0294 100.4 31
  299.0197 2685 818
  300.0261 490.8 149
  301.0363 1258 383
  302.0391 135.4 41
  446.0865 1351 411
  447.0937 806.9 246
  448.0980 99.37 30
  463.0895 354.4 108
  609.1456 3281 999
  610.1531 578.3 176
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze