MassBank Record: MSBNK-RIKEN-PR040081
ACCESSION: MSBNK-RIKEN-PR040081
RECORD_TITLE: Keracyanin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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 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 593.2
MS$FOCUSED_ION: ION_TYPE [M-2H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-000x-0090070000-125bca6d3508badde83f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
125.0239 200.7 26
147.0084 318.7 42
211.0401 184.6 24
227.0336 180.3 23
239.0332 242.5 32
240.0410 190.8 25
255.0293 590.4 78
256.0368 320.8 42
257.0445 238.3 31
283.0239 508.7 67
284.0315 3865 511
285.0391 2518 333
299.0554 303.1 40
593.1506 7551 999
594.1545 567 75
//
system version 2.2.6-SNAPSHOT