MassBank Record: PR040252



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

ACCESSION: PR040252
RECORD_TITLE: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE:30 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$NAME: Cyanidin-3-glucoside CH$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 447.1 MS$FOCUSED_ION: ION_TYPE [M-2H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-001r-0190000000-1d3575fd8a5bad57646c PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 109.0474 404.1 33 125.0605 732.5 61 147.0493 1870 156 148.0087 779.1 65 148.9823 410.8 34 175.0518 410.5 34 200.0548 364.7 30 211.0608 574.4 47 212.0501 884.9 73 213.0322 544.5 45 217.0650 410.9 34 227.0646 511.1 42 228.0465 424.6 35 239.0440 1064 88 240.0410 1293 108 241.0151 833 69 241.9939 378.4 31 243.0357 391.7 32 255.0551 1646 137 256.0447 1768 147 257.0365 1279 106 281.8434 385.8 32 283.0478 2202 183 284.0462 11960 999 285.0213 5812 485 285.9505 1446 120 286.8463 490.9 41 //