ACCESSION: MSBNK-Athens_Univ-AU508101
RECORD_TITLE: Methyl laurate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
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 5081

CH$NAME: Methyl laurate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₃H₂₆O₂
CH$EXACT_MASS: 214.1933
CH$SMILES: CCCCCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
CH$LINK: CAS 111-82-0
CH$LINK: LIPIDMAPS LMFA07010463
CH$LINK: PUBCHEM CID:8139
CH$LINK: INCHIKEY UQDUPQYQJKYHQI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7847

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 12.410 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 215.2008
MS$FOCUSED_ION: PRECURSOR_M/Z 215.2006
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$SPLASH: splash10-014i-0190000000-8f5df84411e10290b80a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0744 C5H11O2+ 1 103.0754 -8.93
  117.091 C6H13O2+ 1 117.091 -0.31
  131.1067 C7H15O2+ 1 131.1067 0.05
  143.1083 C8H15O2+ 1 143.1067 11.76
  163.1508 C12H19+ 1 163.1481 16.35
  164.1542 C12H20+ 1 164.156 -10.88
  171.1414 C10H19O2+ 1 171.138 19.87
  181.1613 C12H21O+ 1 181.1587 14.52
  213.1874 C13H25O2+ 1 213.1849 11.53
  214.194 C13H26O2+ 1 214.1927 5.74
  215.2003 C13H27O2+ 1 215.2006 -0.97
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.0744 492 5
  117.091 660 7
  131.1067 656 7
  143.1083 1988 21
  163.1508 2756 30
  164.1542 980 10
  171.1414 1388 15
  181.1613 2732 30
  213.1874 1124 12
  214.194 476 5
  215.2003 90828 999
//