ACCESSION: MSBNK-Athens_Univ-AU503906
RECORD_TITLE: Oleamide; GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 17.553 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 281.2455
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$SPLASH: splash10-00kr-0590000000-97196720ee1953376b7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0708 C4H9+ 1 57.0699 15.9
67.0532 C5H7+ 1 67.0542 -15.31
69.0696 C5H9+ 1 69.0699 -4.62
71.0858 C5H11+ 1 71.0855 3.66
81.0698 C6H9+ 1 81.0699 -0.59
83.0855 C6H11+ 1 83.0855 0
85.1004 C6H13+ 1 85.1012 -9.47
95.0844 C7H11+ 1 95.0855 -11.5
97.0637 C6H9O+ 1 97.0648 -11.67
97.1004 C7H13+ 1 97.1012 -8.37
99.0799 C6H11O+ 1 99.0804 -5.79
109.1003 C8H13+ 1 109.1012 -8.48
111.0803 C7H11O+ 1 111.0804 -0.92
111.1162 C8H15+ 1 111.1168 -5.27
113.0954 C7H13O+ 1 113.0961 -6.55
119.0844 C9H11+ 1 119.0855 -9.25
121.1006 C9H13+ 1 121.1012 -4.5
123.1161 C9H15+ 1 123.1168 -5.51
125.0945 C8H13O+ 1 125.0961 -12.91
125.132 C9H17+ 1 125.1325 -3.57
127.1109 C8H15O+ 1 127.1117 -6.97
133.101 C10H13+ 1 133.1012 -1.25
135.1173 C10H15+ 1 135.1168 3.54
136.0853 C9H12O+ 1 136.0883 -22.16
136.1222 C10H16+ 1 136.1247 -17.83
137.097 C9H13O+ 1 137.0961 6.53
137.1332 C10H17+ 1 137.1325 5.36
138.1376 C10H18+ 1 138.1403 -19.42
139.1124 C9H15O+ 1 139.1117 4.72
139.1477 C10H19+ 1 139.1481 -3.32
141.1278 C9H17O+ 1 141.1274 2.79
147.1188 C11H15+ 1 147.1168 13.25
148.1241 C11H16+ 1 148.1247 -3.53
149.0251 C11H3N+ 1 149.026 -6.35
149.1344 C11H17+ 1 149.1325 12.9
150.1384 C11H18+ 1 150.1403 -12.57
151.1137 C10H15O+ 1 151.1117 13.08
151.1501 C11H19+ 1 151.1481 12.73
152.153 C11H20+ 1 152.156 -19.51
153.1295 C10H17O+ 1 153.1274 13.58
153.1641 C11H21+ 1 153.1638 2.36
161.135 C12H17+ 1 161.1325 15.8
162.1379 C12H18+ 1 162.1403 -14.54
163.15 C12H19+ 1 163.1481 11.26
165.1302 C11H17O+ 1 165.1274 16.96
165.1677 C12H21+ 1 165.1638 23.78
167.0356 C11H5NO+ 1 167.0366 -5.85
167.1463 C11H19O+ 1 167.143 19.7
175.1501 C13H19+ 1 175.1481 11.51
177.1663 C13H21+ 1 177.1638 14.35
179.147 C12H19O+ 1 179.143 22.35
179.1821 C13H23+ 1 179.1794 15.08
181.1615 C12H21O+ 1 181.1587 15.71
189.1653 C14H21+ 1 189.1638 7.95
191.1824 C14H23+ 1 191.1794 15.66
193.1612 C13H21O+ 1 193.1587 12.79
193.1961 C14H25+ 1 193.1951 5.34
194.1995 C14H26+ 1 194.2029 -17.47
195.178 C13H23O+ 1 195.1743 18.95
195.2104 C14H27+ 1 195.2107 -1.47
205.0859 C15H11N+ 1 205.0886 -12.97
207.2127 C15H27+ 1 207.2107 9.54
209.2262 C15H29+ 1 209.2264 -1.04
217.1946 C16H25+ 1 217.1951 -2.4
218.108 C17H14+ 1 218.109 -4.82
218.1985 C16H26+ 1 218.2029 -20.19
219.2105 C16H27+ 1 219.2107 -1.14
220.2146 C16H28+ 1 220.2186 -17.84
235.2041 C16H27O+ 1 235.2056 -6.61
236.154 C18H20+ 1 236.156 -8.1
236.2081 C16H28O+ 1 236.2135 -22.62
237.2202 C16H29O+ 1 237.2213 -4.78
238.2238 C16H30O+ 1 238.2291 -22.15
245.2273 C18H29+ 1 245.2264 3.6
247.2415 C18H31+ 1 247.242 -2.22
263.2356 C18H31O+ 1 263.2369 -5.11
265.2503 C18H33O+ 1 265.2526 -8.63
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
57.0708 740 21
67.0532 420 12
69.0696 852 25
71.0858 316 9
81.0698 960 28
83.0855 964 28
85.1004 184 5
95.0844 716 21
97.0637 220 6
97.1004 1056 31
99.0799 308 9
109.1003 504 14
111.0803 252 7
111.1162 504 14
113.0954 208 6
119.0844 524 15
121.1006 2132 62
123.1161 1756 51
125.0945 576 16
125.132 584 17
127.1109 316 9
133.101 1396 41
135.1173 3044 89
136.0853 172 5
136.1222 212 6
137.097 752 22
137.1332 2728 80
138.1376 232 6
139.1124 1092 32
139.1477 428 12
141.1278 224 6
147.1188 1368 40
148.1241 200 5
149.0251 23544 693
149.1344 2096 61
150.1384 316 9
151.1137 904 26
151.1501 3720 109
152.153 384 11
153.1295 1560 45
153.1641 284 8
161.135 1812 53
162.1379 224 6
163.15 1492 43
165.1302 964 28
165.1677 212 6
167.0356 200 5
167.1463 868 25
175.1501 908 26
177.1663 620 18
179.147 472 13
179.1821 204 6
181.1615 500 14
189.1653 488 14
191.1824 640 18
193.1612 424 12
193.1961 2384 70
194.1995 376 11
195.178 368 10
195.2104 204 6
205.0859 5644 166
207.2127 712 20
209.2262 196 5
217.1946 29124 858
218.108 484 14
218.1985 3756 110
219.2105 12140 357
220.2146 780 22
235.2041 33908 999
236.154 992 29
236.2081 3684 108
237.2202 16100 474
238.2238 1212 35
245.2273 352 10
247.2415 580 17
263.2356 924 27
265.2503 1068 31
//
