MassBank Record: PR040251



 Cyanidin-3-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: PR040251
RECORD_TITLE: Cyanidin-3-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$NAME: Cyanidin-3-glucoside CH$NAME: (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: [C21H21O11]+ CH$EXACT_MASS: 449.10839 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1 CH$LINK: CAS 7084-24-4 CH$LINK: KEGG C08604 CH$LINK: PUBCHEM CID:441667 SID:10797 CH$LINK: INCHIKEY RKWHWFONKJEUEF-GQUPQBGVSA-O
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 465.1 MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0170-0982400000-bf6abe51e9ef29f65fe0 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 108.0214 308.6 30 109.0291 543.1 54 121.0295 347.4 34 125.0241 2092 209 137.0241 779.4 78 138.0319 1389 139 148.0164 360.4 36 149.0240 2163 217 161.0242 449.2 45 164.0117 577.5 57 165.0191 826.5 82 166.0269 2550 255 167.0348 1546 155 174.0317 431.6 43 175.0398 1928 193 176.0117 579.3 58 192.0061 558.9 56 193.0139 551.2 55 198.0326 421.5 42 199.0398 2071 207 201.0197 491.9 49 213.0558 405.3 40 217.0508 1610 161 241.0508 4207 422 243.0300 850.8 85 285.0404 9957 999 286.0445 738.1 74 303.0512 664.3 66 329.0880 3717 372 339.0731 925.6 92 355.0672 703.6 70 465.1033 9078 910 466.1072 964.4 96 //