MassBank Record: PR040253



 Cyanidin-3-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: PR040253
RECORD_TITLE: Cyanidin-3-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$NAME: Cyanidin-3-glucoside CH$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 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 465.1 MS$FOCUSED_ION: ION_TYPE [M-2H+H2O]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-014i-0940000000-688e280b84a3b096281c PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 71.0257 153.1 56 81.0759 84.97 31 89.0464 149.3 55 101.0599 212.6 78 108.0822 98.58 36 109.0787 242.4 89 113.0987 115.3 42 121.0640 107.2 39 123.0206 139.4 51 124.0200 86.08 31 125.0618 1460 541 125.9135 203.5 75 126.8857 81.01 30 135.9927 99.55 36 137.0809 250.6 92 138.0487 629.1 233 138.9259 139.7 51 145.1229 82.03 30 146.9734 84.05 31 148.0830 171.7 63 149.0546 1722 638 149.9443 324.4 120 151.0536 144.8 53 161.0462 249.7 92 164.0556 375.8 139 165.0456 867 321 166.0466 2696 999 167.0327 1673 619 167.8925 281.5 104 168.8932 170.1 63 169.8742 104.3 38 171.0267 140.8 52 172.9254 102.6 38 173.9747 153.3 56 175.0711 1059 392 176.0331 734.5 272 177.0045 263.8 97 177.9419 101.3 37 178.9977 118.8 44 185.0524 124.7 46 187.0369 83.84 31 189.0810 104.3 38 191.0674 118.5 43 192.0153 513.6 190 193.0049 424 157 193.8737 87.09 32 194.7682 87.09 32 197.0753 217.8 80 198.0376 337.4 125 199.0727 1627 602 200.0131 410.2 151 201.0293 442.4 163 201.9467 123.9 45 202.9089 83.04 30 209.0897 100.3 37 210.9637 84.35 31 211.9205 84.78 31 213.0756 346.6 128 214.0372 113.4 42 215.0321 215.3 79 216.0333 189 70 217.0687 1528 566 217.9711 335 124 218.9535 140.8 52 223.0376 147.6 54 226.0452 147.4 54 238.9897 96.2 35 240.0119 174.1 64 241.0715 2263 838 242.0126 673.4 249 243.0264 802.5 297 243.9312 197.5 73 244.8930 85.06 31 257.0613 202 74 285.0582 1255 465 285.9874 283 104 286.8959 89.11 33 329.0988 515.2 190 330.0419 134.2 49 //