ACCESSION: MSBNK-RIKEN-PR100465
RECORD_TITLE: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside; 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$NAME: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside
CH$NAME: Pt 3-(coumRha)Glc-5-Glc
CH$NAME: Pt 3-coumRut-5-Glc
CH$NAME: Petanin
CH$NAME: Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside
CH$NAME: Pt 3-O-beta-(4''-O-E-coumaroyl-rutinoside)-5-O-beta-glc
CH$NAME: petunidin 3-o-(6-o-(4-o-(e)-p-coumaroyl-o-alpha-rhamnopyranosyl)-beta-glucopyranoside)-5-o-beta-glucopyranoside
CH$COMPOUND_CLASS: Anthocyanidin
CH$FORMULA: C₄₃H₄₉O₂₃⁺
CH$EXACT_MASS: 933.26646
CH$SMILES: OC(C(O)5)C(OC(COC(O7)C(O)C(C(C7C)OC(=O)C=Cc(c6)ccc(c6)O)O)C(O)5)Oc(c(c(c4)cc(c(O)c(OC)4)O)3)cc(c([o+1]3)1)c(OC(C(O)2)OC(CO)C(C2O)O)cc(c1)O
CH$IUPAC: InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1
CH$LINK: CAS 106863-71-2
CH$LINK: KEGG C16295
CH$LINK: KNAPSACK C00006900
CH$LINK: PUBCHEM CID:6540681
CH$LINK: INCHIKEY BXEZTCOKOLHMKY-PJUZUSDESA-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$FOCUSED_ION: PRECURSOR_M/Z 933.26643
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0159-0009000104-487388cff91f7f71f1a7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  302.0457 25.05 11
  317.0653 2341 999
  479.1182 237.5 101
  771.2170 390.9 167
  933.2664 1297 553
//