ACCESSION: MSBNK-Athens_Univ-AU503201
RECORD_TITLE: 1,6-Bis(acryloyloxy)hexane; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 5032

CH$NAME: 1,6-Bis(acryloyloxy)hexane
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₂H₁₈O₄
CH$EXACT_MASS: 226.1205
CH$SMILES: C=CC(=O)OCCCCCCOC(=O)C=C
CH$IUPAC: InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2
CH$LINK: CAS 13048-33-4
CH$LINK: PUBCHEM CID:25644
CH$LINK: INCHIKEY FIHBHSQYSYVZQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23890

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 13.121 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 227.1268
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0a59-7920000000-6c7decd262f1eed07d89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0553 C4H7+ 1 55.0542 19.4
  73.0284 C3H5O2+ 1 73.0284 0.18
  83.0847 C6H11+ 1 83.0855 -9.73
  137.1345 C10H17+ 1 137.1325 14.41
  143.0348 C6H7O4+ 1 143.0339 6.12
  154.0996 C9H14O2+ 1 154.0988 4.73
  155.1089 C9H15O2+ 1 155.1067 14.34
  156.1127 C9H16O2+ 1 156.1145 -11.71
  161.1363 C12H17+ 1 161.1325 23.47
  163.1521 C12H19+ 1 163.1481 24.56
  179.1429 C12H19O+ 1 179.143 -0.91
  225.1131 C12H17O4+ 1 225.1121 4.43
  226.1206 C12H18O4+ 1 226.12 2.82
  227.1273 C12H19O4+ 1 227.1278 -1.94
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0553 1520 259
  73.0284 1016 173
  83.0847 3872 661
  137.1345 104 17
  143.0348 340 58
  154.0996 100 17
  155.1089 5844 999
  156.1127 488 83
  161.1363 104 17
  163.1521 208 35
  179.1429 192 32
  225.1131 164 28
  226.1206 304 51
  227.1273 1688 288
//