ACCESSION: MSBNK-RIKEN-PR040251
RECORD_TITLE: Cyanidin-3-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$NAME: Cyanidin-3-glucoside
CH$NAME: (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.10839
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1
CH$LINK: CAS 7084-24-4
CH$LINK: KEGG C08604
CH$LINK: PUBCHEM CID:441667
CH$LINK: INCHIKEY RKWHWFONKJEUEF-GQUPQBGVSA-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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 465.1
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0170-0982400000-bf6abe51e9ef29f65fe0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  108.0214 308.6 30
  109.0291 543.1 54
  121.0295 347.4 34
  125.0241 2092 209
  137.0241 779.4 78
  138.0319 1389 139
  148.0164 360.4 36
  149.0240 2163 217
  161.0242 449.2 45
  164.0117 577.5 57
  165.0191 826.5 82
  166.0269 2550 255
  167.0348 1546 155
  174.0317 431.6 43
  175.0398 1928 193
  176.0117 579.3 58
  192.0061 558.9 56
  193.0139 551.2 55
  198.0326 421.5 42
  199.0398 2071 207
  201.0197 491.9 49
  213.0558 405.3 40
  217.0508 1610 161
  241.0508 4207 422
  243.0300 850.8 85
  285.0404 9957 999
  286.0445 738.1 74
  303.0512 664.3 66
  329.0880 3717 372
  339.0731 925.6 92
  355.0672 703.6 70
  465.1033 9078 910
  466.1072 964.4 96
//