ACCESSION: MSBNK-Athens_Univ-AU506009
RECORD_TITLE: 3-(Trimethoxysilyl)propyl methacrylate; GC-APCI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.570 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 217.089
MS$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$SPLASH: splash10-004r-0900000000-473cadc0586e4106f756
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.014 C5H3O2+ 2 95.0128 13.02
  109.0295 C6H5O2+ 2 109.0284 10.15
  125.0261 C2H9O4Si+ 2 125.0265 -3.06
  137.0263 C3H9O4Si+ 2 137.0265 -1.1
  139.0442 C3H11O4Si+ 1 139.0421 15.34
  140.0444 C7H8O3+ 1 140.0468 -16.78
  143.0385 C2H11O5Si+ 1 143.037 10.56
  147.0114 C4H7O4Si+ 1 147.0108 3.7
  147.1242 C4H19O5+ 1 147.1227 10.22
  151.0441 C4H11O4Si+ 1 151.0421 12.92
  177.0242 C5H9O5Si+ 1 177.0214 15.97
  179.041 C5H11O5Si+ 1 179.037 22.18
  191.0401 C6H11O5Si+ 1 191.037 16.15
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  95.014 120 66
  109.0295 180 99
  125.0261 1812 999
  137.0263 180 99
  139.0442 1124 619
  140.0444 152 83
  143.0385 116 63
  147.0114 176 97
  147.1242 124 68
  151.0441 104 57
  177.0242 296 163
  179.041 108 59
  191.0401 200 110
//