ACCESSION: MSBNK-Athens_Univ-AU507207
RECORD_TITLE: Tetramethylene glycol dimethacrylate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.632 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 141.0894
MS$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$SPLASH: splash10-0006-1900000000-4fae78aefb114c539e49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0551 C4H7+ 1 55.0542 15.07
  69.032 C4H5O+ 1 69.0335 -21.37
  87.0431 C4H7O2+ 1 87.0441 -10.63
  125.0607 C7H9O2+ 1 125.0597 8.26
  126.0679 C7H10O2+ 1 126.0675 3.01
  136.0516 C8H8O2+ 1 136.0519 -2.33
  140.0821 C8H12O2+ 1 140.0832 -7.74
  141.0898 C8H13O2+ 1 141.091 -8.39
  153.0549 C8H9O3+ 1 153.0546 1.93
  154.0621 C8H10O3+ 1 154.0624 -2.13
  171.0658 C8H11O4+ 1 171.0652 3.48
  172.0733 C8H12O4+ 1 172.073 1.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0551 480 133
  69.032 132 36
  87.0431 140 38
  125.0607 324 89
  126.0679 432 119
  136.0516 112 31
  140.0821 408 113
  141.0898 3604 999
  153.0549 104 28
  154.0621 168 46
  171.0658 124 34
  172.0733 124 34
//