MassBank Record: PR101056

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1-O-beta-D-Glucopyranosyl sinapate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$NAME: 1-O-Sinapoyl-beta-D-glucose
CH$NAME: 1-O-b-D-glucopyranosyl sinapate
CH$NAME: 1-O-Sinapoyl beta-D-glucoside
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C17H22O10
CH$EXACT_MASS: 386.121300000000019281287677586078643798828125
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$LINK: INCHIKEY XRKBRPFTFKKHEF-DGDBGZAXSA-N
CH$LINK: KEGG C01175
CH$LINK: PUBCHEM CID:5280406

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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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 CH3CN(0.1%HCOOH)/ 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
//