ACCESSION: MSBNK-Athens_Univ-AU502102
RECORD_TITLE: Vinyl laurate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.858 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 183.1761
MS$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$SPLASH: splash10-0a4i-9300000000-af41153a174a1fe5ff7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.071 C4H9+ 1 57.0699 19.7
  71.0839 C5H11+ 1 71.0855 -23.06
  95.0859 C7H11+ 1 95.0855 4.37
  109.1012 C8H13+ 1 109.1012 0.16
  121.1018 C9H13+ 1 121.1012 5.11
  123.115 C9H15+ 1 123.1168 -15.21
  163.152 C12H19+ 1 163.1481 23.95
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.071 992 999
  71.0839 172 173
  95.0859 116 116
  109.1012 108 108
  121.1018 104 104
  123.115 160 161
  163.152 100 100
//