ACCESSION: MSBNK-Athens_Univ-AU503206
RECORD_TITLE: 1,6-Bis(acryloyloxy)hexane; 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 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 19.344 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 228.1955
MS$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$SPLASH: splash10-004s-0900000000-225fa29fed545d4f552f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0848 C9H11+ 1 119.0855 -5.75
  123.1165 C9H15+ 1 123.1168 -2.77
  128.1053 C4H16O4+ 1 128.1043 7.7
  129.0911 C7H13O2+ 1 129.091 1.08
  133.103 C10H13+ 1 133.1012 13.36
  135.1177 C10H15+ 1 135.1168 6.43
  137.0974 C9H13O+ 1 137.0961 9.35
  141.0912 C8H13O2+ 1 141.091 1.62
  147.1182 C11H15+ 1 147.1168 9.14
  149.1343 C11H17+ 1 149.1325 12.46
  151.1139 C10H15O+ 1 151.1117 14.57
  155.1101 C9H15O2+ 1 155.1067 22.28
  157.1245 C9H17O2+ 1 157.1223 13.97
  169.1223 C10H17O2+ 1 169.1223 0.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  119.0848 132 320
  123.1165 140 339
  128.1053 144 349
  129.0911 412 999
  133.103 212 514
  135.1177 264 640
  137.0974 244 591
  141.0912 220 533
  147.1182 240 581
  149.1343 148 358
  151.1139 204 494
  155.1101 104 252
  157.1245 120 290
  169.1223 104 252
//