ACCESSION: MSBNK-Athens_Univ-AU503209
RECORD_TITLE: 1,6-Bis(acryloyloxy)hexane; GC-APCI-QTOF; MS2; CE: 40 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 19.330 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 228.1954
MS$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$SPLASH: splash10-0a4i-9000000000-58b2acb34aef66674123
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0553 C4H7+ 1 55.0542 19.46
  57.0701 C4H9+ 1 57.0699 3.21
  67.0554 C5H7+ 1 67.0542 17.81
  95.0859 C7H11+ 1 95.0855 3.96
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  55.0553 220 999
  57.0701 116 526
  67.0554 100 454
  95.0859 152 690
//