MassBank Record: PR100458



 Cyanidin-3-O-(2''-O-beta-glucopyranosyl-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) \n

ACCESSION: PR100458
RECORD_TITLE: Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside) CH$NAME: Cy 3-Soph CH$NAME: cyanidin-3-sophoroside CH$COMPOUND_CLASS: Anthocyanidin CH$FORMULA: [C27H31O16]+ CH$EXACT_MASS: 611.16121 CH$SMILES: c(c(c([o+1]4)c(cc(c(O)5)c(cc(O)c5)4)OC(O2)C(OC(O3)C(C(C(C3CO)O)O)O)C(C(C2CO)O)O)1)c(O)c(O)cc1 CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 CH$LINK: CAS 38820-68-7 CH$LINK: CHEMSPIDER 9344547 CH$LINK: KEGG C16306 CH$LINK: KNAPSACK C00006658 CH$LINK: PUBCHEM CID:11169452 CH$LINK: INCHIKEY SXYMMDGPXYVCER-WGNLCONDSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: DERIVATIVE_FORM C27H31O16.Cl MS$FOCUSED_ION: DERIVATIVE_MASS 646.98 MS$FOCUSED_ION: PRECURSOR_M/Z 611.16118 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-000i-0090001000-63e97075bdddd8192585 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 213.0567 47.98 11 287.0564 4418 999 288.0616 60.38 14 611.1612 927.9 210 //