ACCESSION: MSBNK-Athens_Univ-AU500302
RECORD_TITLE: Vinyltriethoxysilane; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.810 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 163.0813
MS$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$SPLASH: splash10-03di-1900000000-b908610921e35df2aa68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.99 H3O2Si+ 1 62.9897 5.5
  80.9998 H5O3Si+ 1 81.0002 -5.19
  91.0198 C2H7O2Si+ 2 91.021 -12.6
  96.9939 C4HO3+ 1 96.992 19.18
  107.0143 C6H3O2+ 2 107.0128 14.48
  109.0273 C6H5O2+ 1 109.0284 -9.81
  117.0367 C4H9O2Si+ 1 117.0366 0.41
  133.0679 C5H13O2Si+ 1 133.0679 -0.29
  135.0478 C4H11O3Si+ 1 135.0472 4.24
  135.0635 C8H11Si+ 1 135.0625 7.53
  136.0525 C8H8O2+ 2 136.0519 4.48
  145.0701 C6H13O2Si+ 1 145.0679 14.62
  163.0816 C6H15O3Si+ 1 163.0785 18.89
  164.0854 C6H16O3Si+ 1 164.0863 -5.64
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  62.99 144 43
  80.9998 176 52
  91.0198 580 173
  96.9939 388 115
  107.0143 324 96
  109.0273 188 56
  117.0367 108 32
  133.0679 176 52
  135.0478 1212 362
  135.0635 104 31
  136.0525 116 34
  145.0701 420 125
  163.0816 3344 999
  164.0854 516 154
//