ACCESSION: MSBNK-RIKEN-PR100907
RECORD_TITLE: Peonidin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: Peonidin
CH$NAME: Pn
CH$NAME: 3,4',5,7-tetrahydroxy-3'-methoxyflavylium
CH$NAME: 3,4',5,7-tetrahydroxy-3'-methoxy-2-phenylbenzopyrylium
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₁₆H₁₃O₆⁺
CH$EXACT_MASS: 301.07121
CH$SMILES: COc(c(O)3)cc(cc3)c([o+1]1)c(O)cc(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
CH$LINK: CAS 134-01-0
CH$LINK: CHEMSPIDER 390370
CH$LINK: KEGG C08726
CH$LINK: PUBCHEM CID:441773
CH$LINK: INCHIKEY XFDQJKDGGOEYPI-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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: DERIVATIVE_FORM C16H13O6.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 336.72
MS$FOCUSED_ION: PRECURSOR_M/Z 299.05559
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-000t-0190000000-05e35b32befe9c92bd80
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  134.9682 7.234 197
  151.0029 10.13 276
  207.0281 9.907 270
  208.9967 4.52 123
  256.0620 3.307 90
  266.9895 9.149 249
  283.0225 20.5 558
  284.0571 6.279 171
  299.0556 36.71 999
//