ACCESSION: MSBNK-RIKEN-PR040241
RECORD_TITLE: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 627.2
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-00ku-0595100000-019210abe226fa09b7ee
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  109.0594 669.4 62
  125.0676 1230 115
  149.0526 1253 117
  161.0469 405.5 38
  165.0541 775.3 72
  166.0034 470.5 44
  167.0672 2165 203
  167.9388 362.4 34
  177.0198 355.1 33
  191.0601 544.4 51
  192.0010 834.2 78
  193.0387 7395 695
  193.8999 1099 103
  194.7905 353.4 33
  199.0582 473.8 44
  217.0728 561.7 52
  241.0714 2448 230
  241.9727 562.8 52
  243.0061 588 55
  259.0710 419.9 39
  267.0481 6604 621
  267.9599 1190 111
  268.8550 385.3 36
  283.0251 377.7 35
  284.0511 1701 160
  285.0544 10620 999
  285.9684 1809 170
  286.8893 651.2 61
  303.0665 4417 415
  303.9741 834.1 78
  309.0463 531.4 49
  329.1024 4486 421
  330.0061 783.3 73
  339.0810 1102 103
  354.0624 482.4 45
  355.0789 3290 309
  356.0136 625.5 58
  447.1039 1715 161
  448.0699 357.8 33
  465.1080 1230 115
//