ACCESSION: MSBNK-Athens_Univ-AU503907
RECORD_TITLE: Oleamide; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 17.597 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 281.246
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$SPLASH: splash10-00ks-1920000000-e69ed44b2933cf5a3ce5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0553 C4H7+ 1 55.0542 20.28
57.0703 C4H9+ 1 57.0699 7.79
67.0546 C5H7+ 1 67.0542 5.84
69.0707 C5H9+ 1 69.0699 11.21
71.0501 C4H7O+ 1 71.0491 13.33
71.0868 C5H11+ 1 71.0855 17.51
79.0548 C6H7+ 1 79.0542 7.78
81.07 C6H9+ 1 81.0699 1.59
83.0855 C6H11+ 1 83.0855 -0.82
95.0842 C7H11+ 1 95.0855 -13.44
97.0633 C6H9O+ 1 97.0648 -15.33
97.1008 C7H13+ 1 97.1012 -4.13
107.0871 C8H11+ 1 107.0855 15.01
109.1007 C8H13+ 1 109.1012 -3.95
111.1153 C8H15+ 1 111.1168 -13.84
113.0953 C7H13O+ 1 113.0961 -7.36
117.0677 C9H9+ 1 117.0699 -18.22
119.086 C9H11+ 1 119.0855 3.8
121.101 C9H13+ 1 121.1012 -1.19
123.0803 C8H11O+ 1 123.0804 -0.89
123.1171 C9H15+ 1 123.1168 2.35
125.0964 C8H13O+ 1 125.0961 2.69
125.131 C9H17+ 1 125.1325 -12.09
131.0869 C10H11+ 1 131.0855 10.45
133.1017 C10H13+ 1 133.1012 3.57
134.1062 C10H14+ 1 134.109 -20.87
135.1174 C10H15+ 1 135.1168 4.08
136.1222 C10H16+ 1 136.1247 -18.21
137.0978 C9H13O+ 1 137.0961 12.35
137.1342 C10H17+ 1 137.1325 12.32
138.1028 C9H14O+ 1 138.1039 -8.45
138.1381 C10H18+ 1 138.1403 -16.2
139.1139 C9H15O+ 1 139.1117 15.53
139.1357 C9H17N+ 1 139.1356 1.42
139.1485 C10H19+ 1 139.1481 2.94
140.1171 C9H16O+ 1 140.1196 -17.61
141.1283 C9H17O+ 1 141.1274 6.42
147.1191 C11H15+ 1 147.1168 15.11
148.1239 C11H16+ 1 148.1247 -5.09
149.0263 C11H3N+ 1 149.026 1.97
149.099 C10H13O+ 1 149.0961 19.4
149.1357 C11H17+ 1 149.1325 21.55
150.1389 C11H18+ 1 150.1403 -9.54
151.1513 C11H19+ 1 151.1481 21.12
152.1553 C11H20+ 1 152.156 -4.43
153.1311 C10H17O+ 1 153.1274 24.23
161.1356 C12H17+ 1 161.1325 19.43
162.1387 C12H18+ 1 162.1403 -10.03
163.151 C12H19+ 1 163.1481 17.62
164.1545 C12H20+ 1 164.156 -9.02
165.1312 C11H17O+ 1 165.1274 22.99
167.1471 C11H19O+ 1 167.143 24.32
175.1519 C13H19+ 1 175.1481 21.5
177.1671 C13H21+ 1 177.1638 18.89
179.146 C12H19O+ 1 179.143 16.42
181.162 C12H21O+ 1 181.1587 18.29
189.1669 C14H21+ 1 189.1638 16.35
191.1829 C14H23+ 1 191.1794 18
192.1852 C14H24+ 1 192.1873 -10.88
193.1965 C14H25+ 1 193.1951 7.37
195.1766 C13H23O+ 1 195.1743 11.32
207.2115 C15H27+ 1 207.2107 3.59
217.1952 C16H25+ 1 217.1951 0.66
218.2004 C16H26+ 1 218.2029 -11.33
219.2105 C16H27+ 1 219.2107 -1.01
220.2141 C16H28+ 1 220.2186 -20.03
235.205 C16H27O+ 1 235.2056 -2.92
236.2104 C16H28O+ 1 236.2135 -13.06
237.222 C16H29O+ 1 237.2213 3.1
237.2419 C16H31N+ 1 237.2451 -13.41
245.2245 C18H29+ 1 245.2264 -7.52
247.2432 C18H31+ 1 247.242 4.7
265.2511 C18H33O+ 1 265.2526 -5.44
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
55.0553 604 158
57.0703 440 115
67.0546 416 108
69.0707 560 146
71.0501 132 34
71.0868 144 37
79.0548 152 39
81.07 404 105
83.0855 324 84
95.0842 500 130
97.0633 136 35
97.1008 252 65
107.0871 176 46
109.1007 276 72
111.1153 208 54
113.0953 108 28
117.0677 104 27
119.086 800 209
121.101 1840 481
123.0803 260 68
123.1171 1244 325
125.0964 612 160
125.131 212 55
131.0869 132 34
133.1017 2388 625
134.1062 252 65
135.1174 3816 999
136.1222 268 70
137.0978 564 147
137.1342 1576 412
138.1028 140 36
138.1381 160 41
139.1139 996 260
139.1357 108 28
139.1485 180 47
140.1171 100 26
141.1283 196 51
147.1191 2216 580
148.1239 120 31
149.0263 972 254
149.099 112 29
149.1357 1900 497
150.1389 204 53
151.1513 1136 297
152.1553 160 41
153.1311 848 222
161.1356 1120 293
162.1387 156 40
163.151 804 210
164.1545 144 37
165.1312 384 100
167.1471 464 121
175.1519 504 131
177.1671 648 169
179.146 252 65
181.162 220 57
189.1669 440 115
191.1829 564 147
192.1852 196 51
193.1965 796 208
195.1766 124 32
207.2115 116 30
217.1952 3624 948
218.2004 636 166
219.2105 1732 453
220.2141 196 51
235.205 1840 481
236.2104 224 58
237.222 552 144
237.2419 224 58
245.2245 164 42
247.2432 216 56
265.2511 148 38
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