MassBank Record: MSBNK-Athens_Univ-AU502103
ACCESSION: MSBNK-Athens_Univ-AU502103
RECORD_TITLE: Vinyl laurate; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.853 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 183.176
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$SPLASH: splash10-06di-9000000000-432fb2314a0e3e1cde29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0554 C4H7+ 1 55.0542 21.53
67.0558 C5H7+ 1 67.0542 22.77
71.0847 C5H11+ 1 71.0855 -12.29
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
55.0554 152 973
67.0558 156 999
71.0847 152 973
//