ACCESSION: MSBNK-Athens_Univ-AU503202
RECORD_TITLE: 1,6-Bis(acryloyloxy)hexane; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 13.111 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 256.116
MS$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$SPLASH: splash10-0a4i-9000000000-7f8bf7c4b866204adf20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0395 C4H5+ 1 53.0386 17.55
  55.0185 C3H3O+ 1 55.0178 12.17
  55.055 C4H7+ 1 55.0542 14.84
  73.0277 C3H5O2+ 1 73.0284 -9.69
  83.0852 C6H11+ 1 83.0855 -4.32
  113.0619 C6H9O2+ 1 113.0597 19.18
  125.0251 C6H5O3+ 1 125.0233 14.52
  143.0374 C6H7O4+ 1 143.0339 24.52
  161.1365 C12H17+ 1 161.1325 24.76
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0395 116 24
  55.0185 484 100
  55.055 4804 999
  73.0277 680 141
  83.0852 1884 391
  113.0619 156 32
  125.0251 100 20
  143.0374 104 21
  161.1365 104 21
//