ACCESSION: MSBNK-RIKEN-PR040086
RECORD_TITLE: Keracyanin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M]+
DATE: 2016.01.19 (Created 2007.12.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: cyanidin-3-O-rutinoside
CH$NAME: Keracyanin
CH$NAME: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-3,4,5-triol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₇H₃₁O₁₅⁺
CH$EXACT_MASS: 595.16630
CH$SMILES: c(c(c([o+1]2)c(O[C@H](O4)[C@@H]([C@H]([C@@H]([C@H]4CO[C@@H]([C@@H]5O)O[C@H]([C@@H]([C@H]5O)O)C)O)O)O)cc(c(O)3)c(cc(O)c3)2)1)c(O)c(O)cc1
CH$IUPAC: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
CH$LINK: CAS 18719-76-1
CH$LINK: KEGG C08620
CH$LINK: KNAPSACK C00002376
CH$LINK: PUBCHEM CID:441674
CH$LINK: INCHIKEY USNPULRDBDVJAO-FXCAAIILSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 595.2
MS$FOCUSED_ION: ION_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0090030000-6c1cc95884382202267a
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  137.0222 117.4 11
  213.0544 127.7 12
  287.0542 10550 999
  287.1398 564.9 53
  288.0586 474.1 44
  449.1072 225.5 21
  595.1663 3868 366
  596.1680 256.5 24
//