ACCESSION: MSBNK-RIKEN-PR040243
RECORD_TITLE: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:30 V; [M]+
DATE: 2016.01.19 (Created 2008.04.25, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Cyanidin-3, 5-di-O-glucoside
CH$NAME: Cyanin
CH$NAME: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: Cyanidin-3,5-di-O-glucoside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₇H₃₁O₁₆⁺
CH$EXACT_MASS: 611.16121
CH$SMILES: c(c(c([o+1]2)c(OC(O5)C(C(C(C5CO)O)O)O)cc(c3OC(O4)C(C(C(C4CO)O)O)O)c(cc(c3)O)2)1)c(O)c(O)cc1
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
CH$LINK: CAS 2611-67-8
CH$LINK: KEGG C08639
CH$LINK: PUBCHEM CID:441688
CH$LINK: INCHIKEY RDFLLVCQYHQOBU-ZOTFFYTFSA-O
CH$LINK: COMPTOX DTXSID70331611

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 611.2
MS$FOCUSED_ION: ION_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0090000000-ed99c005612e9bde6715
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  287.0605 8263 999
  287.1484 802.7 97
  288.0652 299.4 36
//