ACCESSION: MSBNK-RIKEN-PR040239
RECORD_TITLE: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H+H2O]-
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 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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 627.2
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00or-0874509000-6b40fe1840da290d8759
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  109.0292 1168 60
  125.0240 1228 63
  137.0247 560 28
  149.0243 1716 88
  164.0116 429.5 22
  165.0193 2033 105
  166.0268 1095 56
  167.0348 2471 127
  175.0399 682 35
  176.0114 396.8 20
  190.9979 893.5 46
  192.0061 1013 52
  193.0141 5155 266
  199.0401 856.7 44
  217.0510 829.3 42
  223.0401 510.8 26
  241.0507 1828 94
  243.0301 499.8 25
  267.0300 5583 288
  284.0330 1048 54
  285.0406 6678 345
  303.0516 2352 121
  309.0401 394.2 20
  329.0884 2393 123
  339.0718 784.8 40
  355.0674 3508 181
  447.0936 3579 185
  465.1041 7623 394
  466.1080 560.6 29
  517.1210 557.4 28
  627.1561 19300 999
  628.1611 1699 87
//