ACCESSION: MSBNK-Athens_Univ-AU507209
RECORD_TITLE: Tetramethylene glycol dimethacrylate; 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 5072

CH$NAME: Tetramethylene glycol dimethacrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₁₈O₄
CH$EXACT_MASS: 226.1205
CH$SMILES: CC(=C)C(=O)OCCCCOC(=O)C(=C)C
CH$IUPAC: InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3
CH$LINK: CAS 2082-81-7
CH$LINK: PUBCHEM CID:16387
CH$LINK: INCHIKEY XOJWAAUYNWGQAU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15540

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 12.611 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 141.0923
MS$FOCUSED_ION: PRECURSOR_M/Z 226.12
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$SPLASH: splash10-0a4i-9000000000-9952ae05387deb7c40ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0555 C4H7+ 1 55.0542 23.36
  69.0337 C4H5O+ 1 69.0335 2.37
  80.0619 C6H8+ 1 80.0621 -2.13
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  55.0555 616 999
  69.0337 252 408
  80.0619 104 168
//