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MassBank Record: PR100463

Cyanidin-3-O-[6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+

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

ACCESSION: PR100463
RECORD_TITLE: Cyanidin-3-O-[6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
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$NAME: Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside
CH$NAME: Cy 3-coumSamb-5-Glc
CH$NAME: CCXGG
CH$NAME: Cyanidin-3-(4-coumaroyl)sambubioside-5-glucoside
CH$NAME: Cy 3-O-beta-(6''-O-E-p-coum-sambubioside)-5-O-beta-glc
CH$NAME: Cyanidin 3-(6-(4-coumaroyl)-2-(xylosyl)-glucoside)-5-glucoside
CH$NAME: Cyanidin-3-O-[6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C41H45O22+
CH$EXACT_MASS: 889.24025
CH$SMILES: C(C1O)(OC(Oc(c23)cc(cc2[o+1]c(c(c7)cc(c(O)c7)O)c(OC(O5)C(C(C(C(COC(C=Cc(c6)ccc(O)c6)=O)5)O)O)OC(O4)C(C(C(O)C4)O)O)c3)O)C(O)C1O)CO
CH$IUPAC: InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1
CH$LINK: CAS 763896-30-6
CH$LINK: CHEMSPIDER 5034731
CH$LINK: KNAPSACK C00006836
CH$LINK: PUBCHEM CID:6602295
CH$LINK: INCHIKEY JSYDBTWJIIAZPU-NEVABJEQSA-O

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 889.24021
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-0090000140-a9d7ed1059e8829dd21d
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  287.0553 3010 999
  449.1096 320.8 106
  727.1884 530.8 176
  889.2402 1563 519
//

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