ACCESSION: MSBNK-RIKEN-PR100452
RECORD_TITLE: Peonidin-3-O-beta-galactopyranoside; 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$NAME: Peonidin-3-O-beta-galactopyranoside
CH$NAME: Pn 3-Gal
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 260256-26-6
CH$LINK: KNAPSACK C00006680
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-VRRLNDPFSA-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$FOCUSED_ION: DERIVATIVE_FORM C22H23O11.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 498.86
MS$FOCUSED_ION: PRECURSOR_M/Z 463.12401
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-0059100000-652213cfd6d65321c53f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  201.0575 440.8 69
  202.0659 315 49
  229.0534 329.8 52
  230.0606 339 53
  257.0478 217.1 34
  258.0557 689.7 108
  286.0499 1901 297
  301.0718 6384 999
  463.1240 1216 190
//