ACCESSION: MSBNK-RIKEN-PR100788
RECORD_TITLE: Cyanidin-3-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Cyanidin-3-glucoside
CH$NAME: Cynd-3-Glc
CH$NAME: Kuromanin
CH$NAME: Asterin
CH$NAME: Chrysanthemin
CH$NAME: Chrysontemin
CH$NAME: Glucocyanidin
CH$NAME: Cyanidin 3-beta-glucopyranoside
CH$NAME: 3,3',4',5,7-Pentahydroxyflavylium, 3-glucoside
CH$COMPOUND_CLASS: Anthocyanidin
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$LINK: CAS 47705-70-4
CH$LINK: CHEMSPIDER 390284
CH$LINK: KAPPAVIEW KPC00412
CH$LINK: KEGG C08604
CH$LINK: KNAPSACK C00002374
CH$LINK: PUBCHEM CID:441667
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$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$FOCUSED_ION: PRECURSOR_M/Z 447.09276
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-001s-0090200000-abde441c456e0554b97b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  147.0088 123.4 150
  211.0405 96.33 117
  227.0361 80.69 98
  255.0309 159.4 194
  256.0388 80.9 98
  283.0253 100.4 122
  284.0334 821.5 999
  285.0409 569.9 693
  447.0928 553.6 673
//