MassBank Record: MSBNK-RIKEN-PR040082
ACCESSION: MSBNK-RIKEN-PR040082
RECORD_TITLE: Keracyanin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M-2H+H2O]-
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 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 611.1
MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0006-0090080000-6c6a0d2425f4a8ce2dd0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
125.0239 68 23
147.0049 69 23
227.0351 64 21
239.0350 77 26
255.0296 193 65
256.0327 59 20
256.0413 81 27
257.0453 65 22
283.0244 141 47
284.0315 1458 494
285.0391 970 328
299.0558 101 34
593.1506 2947 999
594.1577 183 62
//
system version 2.2.6-SNAPSHOT