ACCESSION: MSBNK-Athens_Univ-AU503902
RECORD_TITLE: Oleamide; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 21.560 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2618
MS$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$SPLASH: splash10-01p2-0910000000-a0a4a338b595c79c73aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.87
  69.0698 C5H9+ 1 69.0699 -1.81
  97.1012 C7H13+ 1 97.1012 0.55
  111.0786 C7H11O+ 1 111.0804 -16.59
  119.0854 C9H11+ 1 119.0855 -0.72
  121.1008 C9H13+ 1 121.1012 -3.24
  123.0823 C8H11O+ 1 123.0804 15.37
  123.1154 C9H15+ 1 123.1168 -11.24
  125.0971 C8H13O+ 1 125.0961 8.38
  125.1295 C9H17+ 1 125.1325 -23.56
  133.1028 C10H13+ 1 133.1012 12.28
  135.1184 C10H15+ 1 135.1168 11.63
  137.0947 C9H13O+ 1 137.0961 -10.48
  137.1332 C10H17+ 1 137.1325 5.61
  139.1128 C9H15O+ 1 139.1117 7.56
  147.1182 C11H15+ 1 147.1168 9.43
  149.1351 C11H17+ 1 149.1325 17.57
  154.1335 C10H18O+ 1 154.1352 -10.85
  161.1363 C12H17+ 1 161.1325 23.51
  163.1517 C12H19+ 1 163.1481 21.73
  165.131 C11H17O+ 1 165.1274 22.01
  167.1468 C11H19O+ 1 167.143 22.58
  175.1509 C13H19+ 1 175.1481 16
  179.1457 C12H19O+ 1 179.143 14.69
  181.161 C12H21O+ 1 181.1587 12.99
  189.165 C14H21+ 1 189.1638 6.67
  191.1806 C14H23+ 1 191.1794 6.16
  195.1754 C13H23O+ 1 195.1743 5.27
  205.1949 C15H25+ 1 205.1951 -0.75
  219.2152 C16H27+ 1 219.2107 20.56
  221.2288 C16H29+ 1 221.2264 10.81
  223.2074 C15H27O+ 1 223.2056 7.97
  245.2249 C18H29+ 1 245.2264 -6.15
  247.2435 C18H31+ 1 247.242 5.92
  263.239 C18H31O+ 1 263.2369 7.82
  264.2406 C18H32O+ 1 264.2448 -15.78
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  57.0696 112 121
  69.0698 140 152
  97.1012 172 186
  111.0786 120 130
  119.0854 168 182
  121.1008 400 434
  123.0823 104 112
  123.1154 288 312
  125.0971 260 282
  125.1295 128 138
  133.1028 156 169
  135.1184 728 790
  137.0947 132 143
  137.1332 240 260
  139.1128 372 403
  147.1182 276 299
  149.1351 920 999
  154.1335 132 143
  161.1363 432 469
  163.1517 604 655
  165.131 220 238
  167.1468 236 256
  175.1509 188 204
  179.1457 136 147
  181.161 188 204
  189.165 108 117
  191.1806 324 351
  195.1754 128 138
  205.1949 148 160
  219.2152 152 165
  221.2288 104 112
  223.2074 104 112
  245.2249 252 273
  247.2435 328 356
  263.239 172 186
  264.2406 104 112
//