ACCESSION: MSBNK-Athens_Univ-AU507208
RECORD_TITLE: Tetramethylene glycol dimethacrylate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.621 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 141.0916
MS$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$SPLASH: splash10-054o-4900000000-8f574dba878a33ba25fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0475 C4H6+ 1 54.0464 19.67
  55.0552 C4H7+ 1 55.0542 17.19
  69.0343 C4H5O+ 1 69.0335 11.99
  108.0578 C7H8O+ 1 108.057 7.96
  111.0445 C6H7O2+ 1 111.0441 3.96
  125.06 C7H9O2+ 1 125.0597 2.09
  126.067 C7H10O2+ 1 126.0675 -4.4
  141.0926 C8H13O2+ 1 141.091 11.52
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  54.0475 104 69
  55.0552 772 515
  69.0343 276 184
  108.0578 132 88
  111.0445 136 90
  125.06 540 360
  126.067 232 154
  141.0926 1496 999
//