ACCESSION: MSBNK-Athens_Univ-AU503903
RECORD_TITLE: Oleamide; 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 5039

CH$NAME: Oleamide
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₈H₃₅NO
CH$EXACT_MASS: 281.2719
CH$SMILES: CCCCCCCCC=CCCCCCCCC(=O)N
CH$IUPAC: InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)
CH$LINK: CAS 301-02-0
CH$LINK: PUBCHEM CID:1930
CH$LINK: INCHIKEY FATBGEAMYMYZAF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1854

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 19.504 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2623
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
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$SPLASH: splash10-0081-1900000000-ea04a51ad8c19c28e7d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0494 C3H7O+ 1 59.0491 3.94
  67.0529 C5H7+ 1 67.0542 -19.23
  69.0699 C5H9+ 1 69.0699 0.8
  81.0691 C6H9+ 1 81.0699 -9.42
  95.0876 C7H11+ 1 95.0855 21.43
  119.0885 C9H11+ 1 119.0855 24.72
  121.1011 C9H13+ 1 121.1012 -0.26
  123.082 C8H11O+ 1 123.0804 12.72
  123.1173 C9H15+ 1 123.1168 4
  125.097 C8H13O+ 1 125.0961 7.1
  133.1026 C10H13+ 1 133.1012 10.59
  135.1182 C10H15+ 1 135.1168 10.2
  137.1325 C10H17+ 1 137.1325 0
  139.1108 C9H15O+ 1 139.1117 -6.59
  147.1177 C11H15+ 1 147.1168 6.1
  149.1347 C11H17+ 1 149.1325 14.81
  153.1284 C10H17O+ 1 153.1274 6.39
  161.1354 C12H17+ 1 161.1325 17.89
  163.1501 C12H19+ 1 163.1481 12.27
  175.1513 C13H19+ 1 175.1481 18.2
  189.1659 C14H21+ 1 189.1638 11.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.0494 104 192
  67.0529 108 199
  69.0699 204 377
  81.0691 136 251
  95.0876 116 214
  119.0885 120 222
  121.1011 256 473
  123.082 100 185
  123.1173 172 318
  125.097 116 214
  133.1026 284 525
  135.1182 540 999
  137.1325 156 288
  139.1108 120 222
  147.1177 212 392
  149.1347 432 799
  153.1284 104 192
  161.1354 112 207
  163.1501 192 355
  175.1513 116 214
  189.1659 104 192
//