MassBank Record: PR040006



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

ACCESSION: PR040006
RECORD_TITLE: Cyanidin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M]+
DATE: 2016.01.19 (2007.10.17, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,3',4',5,7-pentahydroxy flavylium CH$NAME: Cyanidin CH$NAME: Cynd CH$NAME: 2-(3,4-dihydroxyphenyl)chromene-3,5,7-triol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: [C15H11O6]+ CH$EXACT_MASS: 287.05556 CH$SMILES: Oc(c3)c(O)cc(c3)c([o+1]1)c(O)cc(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 CH$LINK: CAS 528-58-5 13306-05-3 87725-42-6 CH$LINK: KAPPAVIEW KPC00410 CH$LINK: KEGG C05905 CH$LINK: KNAPSACK C00006614 CH$LINK: PUBCHEM CID:128861 SID:8193 CH$LINK: INCHIKEY VEVZSMAEJFVWIL-UHFFFAOYSA-O
AC$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 eV 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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 287.1 MS$FOCUSED_ION: ION_TYPE [M]+ MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-000i-0290000000-bbcd39600b3550ae13fc PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 68.9874 378 12 81.0264 524 17 109.0253 1045 34 115.0515 863 28 121.0261 845 27 127.0530 350 11 128.0612 794 26 129.0685 345 11 137.0224 1943 64 139.0534 761 25 143.0488 308 10 149.0232 398 13 157.0650 655 21 171.0446 321 10 185.0608 661 21 213.0556 1812 59 231.0665 509 16 241.0505 695 22 287.0556 30299 999 287.1408 1565 51 288.0593 2012 66 //