ACCESSION: MSBNK-RIKEN-PR040006
RECORD_TITLE: Cyanidin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M]+
DATE: 2016.01.19 (Created 2007.10.17, modified 2011.05.06)
AUTHORS: Matsuda F, 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
CH$LINK: INCHIKEY VEVZSMAEJFVWIL-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID10157933

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//