ACCESSION: MSBNK-RIKEN-PR040083
RECORD_TITLE: Keracyanin; LC-ESI-QTOF; MS2; CE:30 eV; [M-2H]-
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 593.2
MS$FOCUSED_ION: ION_TYPE [M-2H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-002u-0690200000-d0f495f57a6a08951ae3
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  101.0210 130.6 43
  125.0548 353 117
  143.0998 101.3 33
  149.0587 1234 412
  149.9284 164.1 54
  161.0542 100.3 33
  163.0882 169.7 56
  165.0708 120.5 40
  166.0333 235.8 78
  167.0625 530.4 177
  175.0728 123.5 41
  176.0087 121.5 40
  177.0139 92.15 30
  192.0403 363.1 121
  193.0303 292.9 97
  199.0725 333.5 111
  205.0707 208.8 69
  217.0837 357.8 119
  219.0111 95.19 31
  241.0711 1408 470
  241.9547 275.5 92
  243.0056 247.3 82
  285.0526 2990 999
  285.9713 539.7 180
  286.8611 147.8 49
  475.1560 1444 482
  476.0972 236 78
  485.1355 148.9 49
  501.1351 196.5 65
//