ACCESSION: MSBNK-Athens_Univ-AU506010
RECORD_TITLE: 3-(Trimethoxysilyl)propyl methacrylate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M]+
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 5060

CH$NAME: 3-(Trimethoxysilyl)propyl methacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₂₀O₅Si
CH$EXACT_MASS: 248.1080
CH$SMILES: CC(=C)C(=O)OCCC[Si](OC)(OC)OC
CH$IUPAC: InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3
CH$LINK: CAS 2530-85-0
CH$LINK: PUBCHEM CID:17318
CH$LINK: INCHIKEY XDLMVUHYZWKMMD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16388

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 11.563 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 217.0891
MS$FOCUSED_ION: PRECURSOR_M/Z 248.1075
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-004i-2900000000-996e6037e28a887cce7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0143 C5H3O2+ 2 95.0128 16.13
  109.0297 C6H5O2+ 2 109.0284 11.82
  111.0099 CH7O4Si+ 2 111.0108 -8.35
  125.0266 C2H9O4Si+ 1 125.0265 1.23
  133.0308 C4H9O3Si+ 2 133.0315 -5.46
  139.042 C3H11O4Si+ 2 139.0421 -0.82
  177.0235 C5H9O5Si+ 1 177.0214 11.94
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  95.0143 376 524
  109.0297 176 245
  111.0099 128 178
  125.0266 716 999
  133.0308 160 223
  139.042 376 524
  177.0235 104 145
//