ACCESSION: MSBNK-RIKEN-PR100917
RECORD_TITLE: Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
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$NAME: Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside)
CH$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 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$FOCUSED_ION: DERIVATIVE_FORM C27H31O16.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 646.98
MS$FOCUSED_ION: PRECURSOR_M/Z 609.14558
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-053r-0090005000-d1c02e29290f4b1c6caa
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  147.0093 74.89 52
  255.0323 152.2 106
  256.0392 89.48 62
  283.0255 169 118
  284.0338 1433 999
  285.0416 109.3 76
  339.0533 186.4 130
  609.1456 1143 797
//