ACCESSION: MSBNK-Athens_Univ-AU508102
RECORD_TITLE: Methyl laurate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.401 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 215.2007
MS$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$SPLASH: splash10-014i-4940000000-a381bc890cd79953a39b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0549 C4H7+ 1 55.0542 12.25
  57.0699 C4H9+ 1 57.0699 0.28
  59.0502 C3H7O+ 1 59.0491 18.5
  71.0839 C5H11+ 1 71.0855 -22.58
  95.084 C7H11+ 1 95.0855 -15.67
  97.1022 C7H13+ 1 97.1012 10.38
  103.0742 C5H11O2+ 1 103.0754 -10.78
  117.0902 C6H13O2+ 1 117.091 -6.97
  121.1004 C9H13+ 1 121.1012 -6.41
  125.0971 C8H13O+ 1 125.0961 7.86
  129.0909 C7H13O2+ 1 129.091 -0.48
  131.1062 C7H15O2+ 1 131.1067 -3.57
  135.1161 C10H15+ 1 135.1168 -5.09
  139.1104 C9H15O+ 1 139.1117 -9.68
  143.1064 C8H15O2+ 1 143.1067 -1.8
  145.1243 C8H17O2+ 1 145.1223 14.05
  159.1373 C9H19O2+ 1 159.138 -4.02
  163.1474 C12H19+ 1 163.1481 -4.58
  164.1527 C12H20+ 1 164.156 -19.74
  171.139 C10H19O2+ 1 171.138 6
  215.2011 C13H27O2+ 1 215.2006 2.33
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0549 340 164
  57.0699 884 428
  59.0502 180 87
  71.0839 256 124
  95.084 120 58
  97.1022 136 65
  103.0742 120 58
  117.0902 396 192
  121.1004 256 124
  125.0971 144 69
  129.0909 220 106
  131.1062 536 259
  135.1161 128 62
  139.1104 124 60
  143.1064 840 407
  145.1243 276 133
  159.1373 200 96
  163.1474 452 219
  164.1527 144 69
  171.139 296 143
  215.2011 2060 999
//