ACCESSION: MSBNK-Athens_Univ-AU502206
RECORD_TITLE: Dodecyl acrylate; 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 5022

CH$NAME: Dodecyl acrylate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₅H₂₈O₂
CH$EXACT_MASS: 240.2089
CH$SMILES: CCCCCCCCCCCCOC(=O)C=C
CH$IUPAC: InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3
CH$LINK: CAS 2156-97-0
CH$LINK: PUBCHEM CID:75084
CH$LINK: INCHIKEY PBOSTUDLECTMNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67636

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 14.222 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 270.205
MS$FOCUSED_ION: PRECURSOR_M/Z 240.2084
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$SPLASH: splash10-004i-0930000000-8ff50c7f5ba3cbb28735
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0849 C5H11+ 1 71.0855 -9.42
  73.0284 C3H5O2+ 1 73.0284 -0.51
  99.0427 C5H7O2+ 1 99.0441 -13.32
  113.0595 C6H9O2+ 1 113.0597 -1.65
  127.0754 C7H11O2+ 1 127.0754 0.6
  129.0908 C7H13O2+ 1 129.091 -1.66
  139.112 C9H15O+ 1 139.1117 1.64
  141.0923 C8H13O2+ 1 141.091 9.28
  143.1081 C8H15O2+ 1 143.1067 9.91
  151.1135 C10H15O+ 1 151.1117 11.72
  155.108 C9H15O2+ 1 155.1067 8.77
  156.1161 C9H16O2+ 1 156.1145 10.48
  177.1655 C13H21+ 1 177.1638 9.63
  193.1969 C14H25+ 1 193.1951 9.26
  211.1661 C13H23O2+ 1 211.1693 -14.94
  215.2001 C13H27O2+ 1 215.2006 -2
  221.19 C15H25O+ 1 221.19 -0.1
  239.1998 C15H27O2+ 1 239.2006 -3.13
  240.2078 C15H28O2+ 1 240.2084 -2.5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.0849 148 62
  73.0284 152 64
  99.0427 132 55
  113.0595 572 242
  127.0754 2360 999
  129.0908 112 47
  139.112 116 49
  141.0923 280 118
  143.1081 132 55
  151.1135 124 52
  155.108 212 89
  156.1161 108 45
  177.1655 168 71
  193.1969 124 52
  211.1661 224 94
  215.2001 164 69
  221.19 152 64
  239.1998 328 138
  240.2078 600 253
//