ACCESSION: MSBNK-RIKEN-PR100925
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-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$NAME: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 931.25083
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-0159-0009401407-c4eadceec3cb5d1ed65d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  125.0238 14.66 104
  207.0256 4.286 31
  299.0250 9.154 65
  300.0295 6.473 46
  313.0379 7.6 54
  314.0438 46.58 332
  315.0516 114.1 812
  329.0730 4.897 35
  476.0928 7.613 54
  477.1069 79.48 566
  623.1641 24.77 176
  643.1786 5.026 36
  769.1973 90 641
  931.2509 140.3 999
//