ACCESSION: MSBNK-RIKEN-PR100909
RECORD_TITLE: Cyanidin-3-O-alpha-arabinopyranoside; 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$NAME: Cyanidin-3-O-alpha-arabinopyranoside
CH$NAME: Cy 3-Ara
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₂₀H₁₉O₁₀⁺
CH$EXACT_MASS: 419.09782
CH$SMILES: Oc(c4)c(O)cc(c4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C3)cc(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20-/m0/s1
CH$LINK: CAS 324533-66-6
CH$LINK: KNAPSACK C00006650
CH$LINK: INCHIKEY KUCVMQMKRICXJC-DEYWJSPQSA-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$MASS_SPECTROMETRY: DATE 2008.07.29
AC$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$FOCUSED_ION: DERIVATIVE_FORM C20H19O10.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 454.81
MS$FOCUSED_ION: PRECURSOR_M/Z 417.08219
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-001i-0190200000-30d23a002ee5615bcf51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  125.0250 41.3 50
  147.0085 83.8 102
  148.0162 49.75 60
  183.0464 42.33 51
  211.0413 70.92 86
  227.0353 71.4 87
  239.0367 48.96 59
  255.0306 134.5 163
  256.0384 57.88 70
  283.0255 87.17 106
  284.0338 823 999
  285.0412 201.7 245
  417.0822 406.2 493
//