ACCESSION: MSBNK-RIKEN-PR100908
RECORD_TITLE: Delphinidin; 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$NAME: Delphinidin
CH$NAME: Dp
CH$NAME: Delphinidine
CH$NAME: Delphinidol
CH$NAME: Delfinidol
CH$NAME: Ephdine
CH$NAME: 3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium
CH$NAME: 3,3',4',5,5',7-Hexahydroxyflavylium
CH$NAME: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₁₅H₁₁O₇⁺
CH$EXACT_MASS: 303.05048
CH$SMILES: Oc(c1)cc([o+1]2)c(cc(O)c2c(c3)cc(O)c(O)c(O)3)c(O)1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
CH$LINK: CAS 13270-61-6
CH$LINK: CHEMSPIDER 114185
CH$LINK: KEGG C05908
CH$LINK: KNAPSACK C00020091
CH$LINK: PUBCHEM CID:128853
CH$LINK: INCHIKEY JKHRCGUTYDNCLE-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$MASS_SPECTROMETRY: DATE 2008.07.29
AC$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$FOCUSED_ION: DERIVATIVE_FORM C15H11O7.Cl
MS$FOCUSED_ION: DERIVATIVE_MASS 338.70
MS$FOCUSED_ION: PRECURSOR_M/Z 301.03485
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-0ue9-0389000000-6ee390a09ee2867ae6d9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  156.8993 4.376 368
  160.8940 3.655 308
  208.9769 2.47 208
  268.9517 2.457 207
  283.0015 7.964 670
  284.9957 4.419 372
  300.7894 4.007 337
  300.9888 2.452 206
  301.0349 11.87 999
//