ACCESSION: MSBNK-Athens_Univ-AU506006
RECORD_TITLE: 3-(Trimethoxysilyl)propyl methacrylate; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.591 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 217.0886
MS$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$SPLASH: splash10-002g-0930000000-8c18c38eaffcf8a46706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0266 C2H9O4Si+ 1 125.0265 0.9
  133.0323 C4H9O3Si+ 1 133.0315 5.64
  177.0216 C5H9O5Si+ 2 177.0214 1.02
  177.0596 C6H13O4Si+ 1 177.0578 10.25
  180.0494 C5H12O5Si+ 1 180.0449 24.99
  190.0644 C7H14O4Si+ 1 190.0656 -6.23
  191.0372 C6H11O5Si+ 2 191.037 0.96
  191.0749 C7H15O4Si+ 1 191.0734 7.7
  192.048 C6H12O5Si+ 1 192.0449 16.26
  193.0543 C6H13O5Si+ 2 193.0527 8.55
  220.0791 C8H16O5Si+ 1 220.0762 13.45
  220.1146 C9H20O4Si+ 1 220.1125 9.22
  247.0991 C10H19O5Si+ 1 247.0996 -2.05
  248.11 C10H20O5Si+ 1 248.1075 10.24
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  125.0266 172 530
  133.0323 152 468
  177.0216 132 407
  177.0596 324 999
  180.0494 148 456
  190.0644 204 629
  191.0372 136 419
  191.0749 152 468
  192.048 204 629
  193.0543 320 986
  220.0791 132 407
  220.1146 168 518
  247.0991 184 567
  248.11 284 875
//