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MassBank Record: MSBNK-RIKEN-PR100451

Cyanidin-3-O-alpha-arabinopyranoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100451
RECORD_TITLE: Cyanidin-3-O-alpha-arabinopyranoside; 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$NAME: Cyanidin-3-O-alpha-arabinopyranoside
CH$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 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$FOCUSED_ION: DERIVATIVE_FORM C20H19O10.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 454.81
MS$FOCUSED_ION: PRECURSOR_M/Z 419.09779
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-0090100000-4d7b2c493cccee5f27fc
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  287.0565 3984 999
  419.0978 473.5 119
//

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