ACCESSION: MSBNK-Athens_Univ-AU502201
RECORD_TITLE: Dodecyl acrylate; GC-APCI-QTOF; MS2; CE: 10 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 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 13.821 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2614
MS$FOCUSED_ION: PRECURSOR_M/Z 241.2162
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$SPLASH: splash10-016u-0790000000-b6bb8fe367c135faf7f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.1664 C13H21+ 1 177.1638 14.92
  177.1835 C10H25O2+ 1 177.1849 -7.81
  178.168 C13H22+ 1 178.1716 -20.21
  195.1792 C13H23O+ 1 195.1743 24.9
  215.2016 C13H27O2+ 1 215.2006 4.85
  241.2171 C15H29O2+ 1 241.2162 3.84
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  177.1664 540 642
  177.1835 100 118
  178.168 100 118
  195.1792 308 366
  215.2016 840 999
  241.2171 472 561
//