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MassBank Record: MSBNK-RIKEN-PR100348

Peonidin-3-O-beta-D-glucoside; 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-PR100348
RECORD_TITLE: Peonidin-3-O-beta-D-glucoside; 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$NAME: peonidin-3-o-beta-d-glucopyranoside
CH$NAME: Pend-3-Glc
CH$NAME: oxycoccicyanin
CH$NAME: 3-(Glucosyloxy)-4',5,7-trihydroxy-3'-methoxyflavylium
CH$NAME: Peonidin-3-O-beta-D-glucoside
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C22H23O11+
CH$EXACT_MASS: 463.12404
CH$SMILES: COc(c(O)4)cc(cc4)c([o+1]1)c(OC(O3)C(O)C(O)C(O)C(CO)3)cc(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1
CH$LINK: CAS 68795-37-9
CH$LINK: CHEMSPIDER 391786
CH$LINK: KEGG C12141
CH$LINK: KNAPSACK C00006681
CH$LINK: PUBCHEM CID:443654
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-OUUKCGNVSA-O
CH$LINK: COMPTOX DTXSID70988503

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_METHOD 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$FOCUSED_ION: DERIVATIVE_FORM C22H23O11.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 498.85
MS$FOCUSED_ION: PRECURSOR_M/Z 463.12401
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-0039100000-cbeb7a2ec27315d1575a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  258.0547 567.6 110
  286.0496 1524 294
  301.0717 5175 999
  463.1240 905.6 175
//

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