ACCESSION: MSBNK-Athens_Univ-AU502209
RECORD_TITLE: Dodecyl acrylate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 14.206 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 270.2049
MS$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$SPLASH: splash10-0ke9-9300000000-a5a3a3dc31fa5f20281b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0393 C4H5+ 1 53.0386 13.93
  55.0556 C4H7+ 1 55.0542 24.84
  57.071 C4H9+ 1 57.0699 19.75
  67.0537 C5H7+ 1 67.0542 -8.6
  81.0702 C6H9+ 1 81.0699 3.65
  127.0753 C7H11O2+ 1 127.0754 -0.3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.0393 292 792
  55.0556 176 477
  57.071 180 488
  67.0537 160 434
  81.0702 240 651
  127.0753 368 999
//