ACCESSION: MSBNK-RIKEN-PR100343
RECORD_TITLE: Ideain; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
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$NAME: Ideain
CH$NAME: Cynd-3-Gal
CH$NAME: cyanidin-3-O-galactoside
CH$NAME: 3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₂₁H₂₁O₁₁⁺
CH$EXACT_MASS: 449.10839
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(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 142506-26-1
CH$LINK: CHEMSPIDER 390306
CH$LINK: KEGG C08647
CH$LINK: KNAPSACK C00006652
CH$LINK: PUBCHEM CID:441699
CH$LINK: INCHIKEY RKWHWFONKJEUEF-WVXKDWSHSA-O
CH$LINK: COMPTOX DTXSID80950312

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 449.10836
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-0090100000-0407b88d0009c9229fdf
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  109.0303 77.49 11
  137.0255 316.8 46
  157.0674 92.66 13
  185.0631 111 16
  213.0573 294 42
  231.0677 83.12 12
  241.0529 132.2 19
  287.0568 6930 999
  288.0630 123.6 18
  449.1084 984 142
//