ACCESSION: MSBNK-Athens_Univ-AU502101
RECORD_TITLE: Vinyl laurate; 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 5021

CH$NAME: Vinyl laurate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₄H₂₆O₂
CH$EXACT_MASS: 226.1933
CH$SMILES: CCCCCCCCCCCC(=O)OC=C
CH$IUPAC: InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3
CH$LINK: CAS 2146-71-6
CH$LINK: PUBCHEM CID:75069
CH$LINK: INCHIKEY GLVVKKSPKXTQRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67621

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 12.864 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 183.1759
MS$FOCUSED_ION: PRECURSOR_M/Z 227.2006
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$SPLASH: splash10-001i-1900000000-2e7acb2b5cb9d865a6b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 6.19
  71.0849 C5H11+ 1 71.0855 -9.3
  95.0863 C7H11+ 1 95.0855 7.62
  109.1008 C8H13+ 1 109.1012 -3.17
  123.1164 C9H15+ 1 123.1168 -3.61
  139.1123 C9H15O+ 1 139.1117 3.97
  163.1519 C12H19+ 1 163.1481 22.85
  164.154 C12H20+ 1 164.156 -11.64
  165.1666 C12H21+ 1 165.1638 17.04
  181.1613 C12H21O+ 1 181.1587 14.16
  183.1765 C12H23O+ 1 183.1743 11.92
  184.1796 C12H24O+ 1 184.1822 -13.92
  225.1898 C14H25O2+ 1 225.1849 21.74
  227.2019 C14H27O2+ 1 227.2006 6.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0702 752 153
  71.0849 252 51
  95.0863 232 47
  109.1008 316 64
  123.1164 416 84
  139.1123 152 30
  163.1519 568 115
  164.154 112 22
  165.1666 476 97
  181.1613 464 94
  183.1765 4900 999
  184.1796 364 74
  225.1898 196 39
  227.2019 316 64
//