ACCESSION: MSBNK-RIKEN-PR100913
RECORD_TITLE: Petunidin-3-O-beta-glucopyranoside; 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$NAME: Petunidin-3-O-beta-glucopyranoside
CH$NAME: Pt 3-Glc
CH$NAME: Petunidin 3-glucoside
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.11895
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2
CH$IUPAC: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
CH$LINK: CAS 71991-88-3
CH$LINK: CHEMSPIDER 391784
CH$LINK: KEGG C12139
CH$LINK: KNAPSACK C00006722
CH$LINK: PUBCHEM CID:443651
CH$LINK: INCHIKEY CCQDWIRWKWIUKK-QKYBYQKWSA-O
CH$LINK: COMPTOX DTXSID40990158

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$FOCUSED_ION: DERIVATIVE_FORM C22H23O12.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 514.86
MS$FOCUSED_ION: PRECURSOR_M/Z 477.10332
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-02di-0179400000-8c080d5270ed5c16fe1d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.0244 77.1 224
  187.0401 33.08 96
  199.0400 26.7 77
  215.0340 43.3 126
  227.0363 39.66 115
  243.0302 80.31 233
  253.0157 22.1 64
  255.0291 38.78 112
  271.0265 111.9 325
  272.0314 22.28 65
  299.0209 216.5 628
  300.0279 84.22 244
  314.0438 344.4 999
  315.0522 280.6 814
  477.1033 343.7 997
//