ACCESSION: MSBNK-RIKEN_ReSpect-PT211810
RECORD_TITLE: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, 1-O-Sinapoyl-beta-D-glucose, 1-O-b-D-glucopyranosyl sinapate, 1-O-Sinapoyl beta-D-glucoside; LC-ESI-QTOF; MS2
DATE: 2008.09.29
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$NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CH$NAME: 1-O-Sinapoyl-beta-D-glucose
CH$NAME: 1-O-b-D-glucopyranosyl sinapate
CH$NAME: 1-O-Sinapoyl beta-D-glucoside
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid glycoside CLASS3 Sinapoyl glycoside
CH$FORMULA: C₁₇H₂₂O₁₀
CH$EXACT_MASS: 386.353
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
CH$IUPAC: InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3
CH$LINK: CAS 14364-09-1
CH$LINK: INCHIKEY XRKBRPFTFKKHEF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 385.11347

PK$SPLASH: splash10-0a4l-0982000000-7daf650fe0219a22a985
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.0151 165.8 56
  91.0194 190.5 65
  119.0138 443.4 150
  147.0079 265.8 90
  149.0241 205.4 70
  164.0474 239.9 81
  175.003 984.1 333
  190.0263 2058.0 697
  205.0494 2948.0 999
  223.0609 642.1 218
  247.0612 265.8 90
  385.1135 953.4 323
//