ACCESSION: MSBNK-Athens_Univ-AU500303
RECORD_TITLE: Vinyltriethoxysilane; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2021.04.19
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5003

CH$NAME: Vinyltriethoxysilane
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₈H₁₈O₃Si
CH$EXACT_MASS: 190.1025
CH$SMILES: CCO[Si](C=C)(OCC)OCC
CH$IUPAC: InChI=1S/C8H18O3Si/c1-5-9-12(8-4,10-6-2)11-7-3/h8H,4-7H2,1-3H3
CH$LINK: CAS 78-08-0
CH$LINK: PUBCHEM CID:6516
CH$LINK: INCHIKEY FWDBOZPQNFPOLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6269

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.806 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 163.0807
MS$FOCUSED_ION: PRECURSOR_M/Z 191.1098
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-03ea-9400000000-9bb61d7306517873a328
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9908 H3O2Si+ 1 62.9897 17.31
  80.9998 H5O3Si+ 1 81.0002 -6.05
  91.02 C2H7O2Si+ 2 91.021 -10.9
  96.994 C4HO3+ 1 96.992 20.74
  101.0415 C4H9OSi+ 1 101.0417 -2.39
  107.0163 C2H7O3Si+ 1 107.0159 3.7
  119.0516 C4H11O2Si+ 2 119.0523 -5.8
  135.0477 C4H11O3Si+ 1 135.0472 3.54
  163.0821 C6H15O3Si+ 1 163.0785 21.83
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  62.9908 448 847
  80.9998 344 650
  91.02 100 189
  96.994 528 999
  101.0415 100 189
  107.0163 132 249
  119.0516 104 196
  135.0477 176 333
  163.0821 232 438
//