ACCESSION: MSBNK-Athens_Univ-AU502208
RECORD_TITLE: Dodecyl acrylate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 14.219 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 270.2047
MS$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$SPLASH: splash10-004i-2900000000-0073f8f57fd05ea9209b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0548 C4H7+ 1 55.0542 11.25
  57.0712 C4H9+ 1 57.0699 23.06
  71.0871 C5H11+ 1 71.0855 22.05
  73.0283 C3H5O2+ 1 73.0284 -0.99
  109.0654 C7H9O+ 1 109.0648 5.71
  113.0594 C6H9O2+ 1 113.0597 -2.49
  123.08 C8H11O+ 1 123.0804 -3.26
  123.1174 C9H15+ 1 123.1168 4.6
  127.0746 C7H11O2+ 1 127.0754 -6.2
  137.0979 C9H13O+ 1 137.0961 13.48
  139.0756 C8H11O2+ 1 139.0754 1.98
  155.1104 C9H15O2+ 1 155.1067 24
  177.1646 C13H21+ 1 177.1638 4.84
  211.1713 C13H23O2+ 1 211.1693 9.71
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0548 152 81
  57.0712 204 110
  71.0871 156 84
  73.0283 196 105
  109.0654 100 53
  113.0594 344 185
  123.08 192 103
  123.1174 108 58
  127.0746 1852 999
  137.0979 196 105
  139.0756 100 53
  155.1104 144 77
  177.1646 132 71
  211.1713 128 69
//