ACCESSION: MSBNK-RIKEN-PR101004
RECORD_TITLE: 1-O-beta-D-Glucopyranosyl sinapate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.05.21)
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$NAME: 1-O-b-D-glucopyranosyl sinapate
CH$NAME: 1-O-Sinapoyl-beta-D-glucose
CH$NAME: 1-O-Sinapoyl beta-D-glucoside
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₁₇H₂₂O₁₀
CH$EXACT_MASS: 386.12130
CH$SMILES: OCC(O1)C(O)C(O)C(O)C(OC(=O)C=Cc(c2)cc(OC)c(O)c(OC)2)1
CH$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/b4-3+/t11-,14-,15+,16-,17+/m1/s1
CH$LINK: CAS 14364-09-1
CH$LINK: CHEMSPIDER 4444086
CH$LINK: KEGG C01175
CH$LINK: PUBCHEM CID:5280406
CH$LINK: INCHIKEY XRKBRPFTFKKHEF-DGDBGZAXSA-N

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 385.11347
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
  175.0030 984.1 333
  190.0263 2058 697
  205.0494 2948 999
  223.0609 642.1 218
  247.0612 265.8 90
  385.1135 953.4 323
//