MassBank Record: PR040241



 Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:30 V; [M-2H+H2O]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040241
RECORD_TITLE: Cyanidin-3,5-di-O-glucoside; LC-ESI-QTOF; MS2; CE:30 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 30 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: splash10-00ku-0595100000-019210abe226fa09b7ee PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 109.0594 669.4 62 125.0676 1230 115 149.0526 1253 117 161.0469 405.5 38 165.0541 775.3 72 166.0034 470.5 44 167.0672 2165 203 167.9388 362.4 34 177.0198 355.1 33 191.0601 544.4 51 192.0010 834.2 78 193.0387 7395 695 193.8999 1099 103 194.7905 353.4 33 199.0582 473.8 44 217.0728 561.7 52 241.0714 2448 230 241.9727 562.8 52 243.0061 588 55 259.0710 419.9 39 267.0481 6604 621 267.9599 1190 111 268.8550 385.3 36 283.0251 377.7 35 284.0511 1701 160 285.0544 10620 999 285.9684 1809 170 286.8893 651.2 61 303.0665 4417 415 303.9741 834.1 78 309.0463 531.4 49 329.1024 4486 421 330.0061 783.3 73 339.0810 1102 103 354.0624 482.4 45 355.0789 3290 309 356.0136 625.5 58 447.1039 1715 161 448.0699 357.8 33 465.1080 1230 115 //