MassBank Record: PR040254



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

ACCESSION: PR040254
RECORD_TITLE: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 449.1 MS$FOCUSED_ION: ION_TYPE [M]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-000i-0090100000-d8c555166d10dec1fb48 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 137.0246 272.2 35 213.0561 276.7 36 287.0564 7660 999 287.1452 1208 157 288.0598 526.1 68 449.1084 1445 188 449.2183 157.3 20 450.1147 160.4 20 //