ACCESSION: MSBNK-RIKEN-PR100450
RECORD_TITLE: Petunidin; 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$NAME: Petunidin
CH$NAME: Pt
CH$NAME: Petunidol
CH$NAME: Myrtillidin
CH$NAME: 3,3',4',5,7-Pentahydroxy-5'-methoxy flavylium
CH$NAME: 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₁₆H₁₃O₇⁺
CH$EXACT_MASS: 317.06613
CH$SMILES: COc(c1)c(O)c(O)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2
CH$IUPAC: InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
CH$LINK: CAS 13270-60-5
CH$LINK: CHEMSPIDER 390371
CH$LINK: KEGG C08727
CH$LINK: PUBCHEM CID:441774
CH$LINK: INCHIKEY AFOLOMGWVXKIQL-UHFFFAOYSA-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$FOCUSED_ION: DERIVATIVE_FORM C16H13O7.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 352.72
MS$FOCUSED_ION: PRECURSOR_M/Z 317.0661
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0a4i-0491000000-bfd7fd3221cfffc05846
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  121.0289 3.899 425
  177.0177 3.875 422
  191.0027 3.986 434
  192.0037 2.788 304
  192.9998 7.131 777
  207.0333 8.625 940
  208.0355 6.389 696
  209.0297 9.171 999
  224.0689 3.285 358
  225.0586 5.883 641
  257.0491 6.911 753
  283.0393 3.458 377
  285.0345 3.165 345
  317.0661 8.848 964
//