ACCESSION: MSBNK-Athens_Univ-AU507206
RECORD_TITLE: Tetramethylene glycol dimethacrylate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.635 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 141.0917
MS$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$SPLASH: splash10-0006-0910000000-34675b9c026d0894943c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.52
  126.0679 C7H10O2+ 1 126.0675 2.65
  140.0847 C8H12O2+ 1 140.0832 10.58
  141.0918 C8H13O2+ 1 141.091 5.29
  142.0957 C8H14O2+ 1 142.0988 -22.26
  153.058 C8H9O3+ 1 153.0546 22.38
  154.0641 C8H10O3+ 1 154.0624 10.42
  155.0709 C8H11O3+ 1 155.0703 4.23
  171.0677 C8H11O4+ 1 171.0652 14.47
  172.0746 C8H12O4+ 1 172.073 9.42
  173.0836 C8H13O4+ 1 173.0808 16.04
  181.1257 C11H17O2+ 1 181.1223 18.62
  198.1272 C11H18O3+ 1 198.125 10.66
  208.1107 C12H16O3+ 1 208.1094 6.32
  225.1102 C12H17O4+ 1 225.1121 -8.77
  226.1198 C12H18O4+ 1 226.12 -0.81
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0543 116 5
  126.0679 608 28
  140.0847 624 29
  141.0918 20960 999
  142.0957 1404 66
  153.058 128 6
  154.0641 1284 61
  155.0709 208 9
  171.0677 364 17
  172.0746 516 24
  173.0836 436 20
  181.1257 108 5
  198.1272 152 7
  208.1107 224 10
  225.1102 208 9
  226.1198 4900 233
//