ACCESSION: MSBNK-RIKEN_ReSpect-PT112263
RECORD_TITLE: Cyanidin-3-O-[6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside; 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$NAME: Cyanidin 3-(6-(4-coumaroyl)-2-(xylosyl)-glucoside)-5-glucoside
CH$NAME: Cy 3-coumSamb-5-Glc
CH$NAME: Cyanidin-3-(4-coumaroyl)sambubioside-5-glucoside
CH$NAME: Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside trifluoroacetate salt
CH$NAME: CCXGG
CH$NAME: Cy 3-O-beta-(6''-O-E-p-coum-sambubioside)-5-O-beta-glc
CH$NAME: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Anthocyanin CLASS3 Cyanidin glycoside
CH$FORMULA: C₄₁H₄₅O₂₂⁺
CH$EXACT_MASS: 889.789
CH$SMILES: C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1
CH$LINK: CAS 139906-05-1
CH$LINK: INCHIKEY JSYDBTWJIIAZPU-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 30 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 889.24021

PK$SPLASH: splash10-000i-0090100100-9457c9f2113bfc52ee20
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  287.0533 4269.0 999
  449.1058 655.4 153
  727.1838 793.3 186
  889.2402 69.95 16
//