MassBank Record: PR040239



 Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H+H2O]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040239
RECORD_TITLE: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H+H2O]-
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 627.2 MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-00or-0874509000-6b40fe1840da290d8759 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 109.0292 1168 60 125.0240 1228 63 137.0247 560 28 149.0243 1716 88 164.0116 429.5 22 165.0193 2033 105 166.0268 1095 56 167.0348 2471 127 175.0399 682 35 176.0114 396.8 20 190.9979 893.5 46 192.0061 1013 52 193.0141 5155 266 199.0401 856.7 44 217.0510 829.3 42 223.0401 510.8 26 241.0507 1828 94 243.0301 499.8 25 267.0300 5583 288 284.0330 1048 54 285.0406 6678 345 303.0516 2352 121 309.0401 394.2 20 329.0884 2393 123 339.0718 784.8 40 355.0674 3508 181 447.0936 3579 185 465.1041 7623 394 466.1080 560.6 29 517.1210 557.4 28 627.1561 19300 999 628.1611 1699 87 //