ACCESSION: MSBNK-RIKEN-PR101056
RECORD_TITLE: 1-O-beta-D-Glucopyranosyl sinapate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 387.12911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1910000000-04a5ce0482d2d160590e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0267 30.51 27
  77.0306 37.41 33
  79.0463 30.29 27
  91.0425 74.52 67
  93.0590 74.23 66
  103.0411 27.56 25
  105.0568 1119 999
  119.0342 83.1 74
  121.0496 145.8 130
  129.0350 23.28 21
  147.0306 44.35 40
  175.0164 87.53 78
  207.0389 201.4 180
  225.0459 88.21 79
  387.1291 52.61 47
//