ACCESSION: MSBNK-RIKEN_ReSpect-PT112270
RECORD_TITLE: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranosid; 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$NAME: Pt 3-(coumRha)Glc-5-Glc
CH$NAME: petunidin 3-o-(6-o-(4-o-(e)-p-coumaroyl-o-alpha-rhamnopyranosyl)-beta-glucopyranoside)-5-o-beta-glucopyranoside
CH$NAME: Petanin
CH$NAME: Pt 3-coumRut-5-Glc
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-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside trifluoroacetate salt
CH$NAME: Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside
CH$NAME: [(2S,3R,4S,5R)-6-[[(2R,3S,4S,5R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Anthocyanin CLASS3 Petunidin glycoside
CH$FORMULA: C₄₃H₄₉O₂₃⁺
CH$EXACT_MASS: 933.842
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O
CH$IUPAC: InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1
CH$LINK: CAS 69915-09-9
CH$LINK: INCHIKEY BXEZTCOKOLHMKY-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 933.26643

PK$SPLASH: splash10-0159-0009000104-487388cff91f7f71f1a7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  302.0457 25.05 11
  317.0653 2341.0 999
  479.1182 237.5 101
  771.217 390.9 167
  933.2664 1297.0 553
//