MassBank Record: PR040238



 Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040238
RECORD_TITLE: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2016.01.19 (2008.04.25, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Cyanidin-3, 5-di-O-glucoside CH$NAME: Cyanin CH$NAME: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CH$NAME: Cyanidin-3,5-di-O-glucoside CH$COMPOUND_CLASS: Natural Product CH$FORMULA: [C27H31O16]+ CH$EXACT_MASS: 611.16121 CH$SMILES: c(c(c([o+1]2)c(OC(O5)C(C(C(C5CO)O)O)O)cc(c3OC(O4)C(C(C(C4CO)O)O)O)c(cc(c3)O)2)1)c(O)c(O)cc1 CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 CH$LINK: CAS 2611-67-8 CH$LINK: KEGG C08639 CH$LINK: PUBCHEM CID:441688 SID:10832 CH$LINK: INCHIKEY RDFLLVCQYHQOBU-ZOTFFYTFSA-O
AC$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_METHOD 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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 609.2 MS$FOCUSED_ION: ION_TYPE [M-2H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-053b-0190504000-1bfb5251a3276b8ebdec PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 125.0236 221.2 120 147.0088 109.9 59 149.0235 50.2 27 163.0024 41.32 22 175.0413 37.85 20 199.0380 49.59 27 211.0423 48.28 26 227.0340 158.5 86 241.0506 64.5 35 255.0289 259.9 141 256.0369 57.89 31 257.0463 53.31 29 283.0242 874 476 284.0317 665.3 362 285.0398 1351 737 286.0438 72.94 39 299.0575 39.25 21 309.0384 44.29 24 446.0849 436.4 238 447.0919 1831 999 448.0941 80.32 43 609.1456 1727 942 610.1562 114.7 62 //