ACCESSION: MSBNK-Athens_Univ-AU500305
RECORD_TITLE: Vinyltriethoxysilane; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2021.04.20
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.800 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 163.0805
MS$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$SPLASH: splash10-03ea-9000000000-397bd64915fd2641c049
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.9959 H3OSi+ 1 46.9948 23.14
  62.99 H3O2Si+ 1 62.9897 5.29
  80.9992 H5O3Si+ 1 81.0002 -13.16
  99.0093 C4H3O3+ 1 99.0077 16.26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  46.9959 296 476
  62.99 620 999
  80.9992 584 940
  99.0093 128 206
//