ACCESSION: MSBNK-RIKEN_ReSpect-PT112130
RECORD_TITLE: 3,3',4',5,7-Pentahydroxy-5'-methoxy flavylium, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium , Pt, Petunidol, Petunidin, Myrtillidin; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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$NAME: Pt
CH$NAME: Petunidol
CH$NAME: Petunidin
CH$NAME: Myrtillidin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Anthocyanin CLASS3 Petunidin
CH$FORMULA: C₁₆H₁₃O₇⁺
CH$EXACT_MASS: 317.273
CH$SMILES: COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
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 1429-30-7
CH$LINK: INCHIKEY AFOLOMGWVXKIQL-UHFFFAOYSA-O

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 317.0661

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
//