ACCESSION: MSBNK-RIKEN-PR100462
RECORD_TITLE: Cyanidin-3-O-(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$NAME: Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)-5-O-beta-glucopyranoside
CH$NAME: Cy 3-Samb-5-Glc
CH$NAME: cyanidin-3-sambubioside-5-glucoside
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₃₂H₃₉O₂₀⁺
CH$EXACT_MASS: 743.20347
CH$SMILES: c(c1)(O)c(O)ccc1c(c4OC(C5OC([H])(O6)C(C(C(C6)O)O)O)OC(C(O)C5O)CO)[o+1]c(c2c4)cc(O)cc2OC(O3)C(C(C(C3CO)O)O)O
CH$IUPAC: InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1
CH$LINK: CAS 73036-94-9
CH$LINK: KNAPSACK C00006673
CH$LINK: INCHIKEY OLBLWNPOURNBCY-MRBLLYQQSA-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_MODE 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$FOCUSED_ION: DERIVATIVE_FORM C32H39O20.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 779.09
MS$FOCUSED_ION: PRECURSOR_M/Z 743.20343
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-0090100300-70c73bf825b93a8ff3dd
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  287.0555 2839 999
  449.1078 362.2 127
  581.1505 166.8 59
  743.2034 988.4 348
//