ACCESSION: MSBNK-Athens_Univ-AU503909
RECORD_TITLE: Oleamide; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 17.581 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 281.2459
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2713
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-067i-9700000000-76f7d348e142dacdd30a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0172 C3H3O+ 1 55.0178 -11.35
  55.0553 C4H7+ 1 55.0542 19.86
  57.0348 C3H5O+ 1 57.0335 22.18
  67.0544 C5H7+ 1 67.0542 2.55
  69.0701 C5H9+ 1 69.0699 3.95
  71.05 C4H7O+ 1 71.0491 11.98
  79.0538 C6H7+ 1 79.0542 -5
  81.0704 C6H9+ 1 81.0699 6.39
  83.0854 C6H11+ 1 83.0855 -1.26
  85.0637 C5H9O+ 1 85.0648 -13.32
  91.0559 C7H7+ 1 91.0542 18.17
  93.0696 C7H9+ 1 93.0699 -3.02
  95.0852 C7H11+ 1 95.0855 -3.52
  97.0647 C6H9O+ 1 97.0648 -1.13
  97.1002 C7H13+ 1 97.1012 -10.47
  105.0697 C8H9+ 1 105.0699 -1.67
  107.0852 C8H11+ 1 107.0855 -3.36
  109.0642 C7H9O+ 1 109.0648 -5.01
  109.1015 C8H13+ 1 109.1012 3.07
  119.0857 C9H11+ 1 119.0855 1.8
  121.1016 C9H13+ 1 121.1012 3.47
  123.0813 C8H11O+ 1 123.0804 7.25
  123.1154 C9H15+ 1 123.1168 -11.85
  125.0948 C8H13O+ 1 125.0961 -9.94
  131.0874 C10H11+ 1 131.0855 14.51
  133.1021 C10H13+ 1 133.1012 6.69
  135.1179 C10H15+ 1 135.1168 7.73
  137.0974 C9H13O+ 1 137.0961 9.45
  137.135 C10H17+ 1 137.1325 18.08
  145.1048 C11H13+ 1 145.1012 24.78
  147.1193 C11H15+ 1 147.1168 16.76
  149.0265 C11H3N+ 1 149.026 3.57
  150.0309 C11H4N+ 1 150.0338 -19.77
  161.1354 C12H17+ 1 161.1325 18.19
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0172 208 102
  55.0553 2020 999
  57.0348 112 55
  67.0544 948 468
  69.0701 1160 573
  71.05 176 87
  79.0538 376 185
  81.0704 872 431
  83.0854 192 94
  85.0637 104 51
  91.0559 128 63
  93.0696 144 71
  95.0852 216 106
  97.0647 108 53
  97.1002 100 49
  105.0697 100 49
  107.0852 184 90
  109.0642 108 53
  109.1015 216 106
  119.0857 456 225
  121.1016 384 189
  123.0813 220 108
  123.1154 156 77
  125.0948 132 65
  131.0874 160 79
  133.1021 728 360
  135.1179 576 284
  137.0974 132 65
  137.135 132 65
  145.1048 168 83
  147.1193 364 180
  149.0265 1188 587
  150.0309 164 81
  161.1354 164 81
//