ACCESSION: MSBNK-Athens_Univ-AU503910
RECORD_TITLE: Oleamide; GC-APCI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 17.533 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 281.2458
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$SPLASH: splash10-066r-9100000000-8c8d2ff4b9c27556c0ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0029 C3HO+ 1 53.0022 12.62
53.0397 C4H5+ 1 53.0386 21.04
54.0456 C4H6+ 1 54.0464 -14.51
55.0548 C4H7+ 1 55.0542 9.95
57.0342 C3H5O+ 1 57.0335 11.81
57.0705 C4H9+ 1 57.0699 10.56
59.0493 C3H7O+ 1 59.0491 2.69
65.0391 C5H5+ 1 65.0386 7.44
67.0542 C5H7+ 1 67.0542 -0.67
69.0698 C5H9+ 1 69.0699 -1.46
71.0489 C4H7O+ 1 71.0491 -3.98
71.086 C5H11+ 1 71.0855 6.83
73.0646 C4H9O+ 1 73.0648 -3.26
77.0392 C6H5+ 1 77.0386 7.81
79.0538 C6H7+ 1 79.0542 -5.31
81.0693 C6H9+ 1 81.0699 -6.82
83.0486 C5H7O+ 1 83.0491 -6.48
83.085 C6H11+ 1 83.0855 -6.9
85.0647 C5H9O+ 1 85.0648 -0.77
91.0536 C7H7+ 1 91.0542 -6.98
93.0328 C6H5O+ 1 93.0335 -7.22
93.0691 C7H9+ 1 93.0699 -8.77
95.0482 C6H7O+ 1 95.0491 -10.34
95.0845 C7H11+ 1 95.0855 -10.37
97.0639 C6H9O+ 1 97.0648 -9.08
97.1023 C7H13+ 1 97.1012 11.98
105.0691 C8H9+ 1 105.0699 -7.59
107.0849 C8H11+ 1 107.0855 -6.16
109.0644 C7H9O+ 1 109.0648 -3.51
109.1 C8H13+ 1 109.1012 -10.69
111.0793 C7H11O+ 1 111.0804 -9.86
115.0532 C9H7+ 1 115.0542 -8.96
117.0716 C9H9+ 1 117.0699 14.51
119.0846 C9H11+ 1 119.0855 -7.86
120.0909 C9H12+ 1 120.0934 -20.09
121.1007 C9H13+ 1 121.1012 -4.06
123.0794 C8H11O+ 1 123.0804 -8.49
123.1169 C9H15+ 1 123.1168 0.46
131.0862 C10H11+ 1 131.0855 5.1
133.1019 C10H13+ 1 133.1012 5.37
135.118 C10H15+ 1 135.1168 8.48
145.1041 C11H13+ 1 145.1012 20.27
147.1196 C11H15+ 1 147.1168 19.06
149.0247 C11H3N+ 1 149.026 -8.99
167.0395 C11H5NO+ 1 167.0366 17.53
175.1496 C13H19+ 1 175.1481 8.41
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
53.0029 268 14
53.0397 1284 68
54.0456 108 5
55.0548 18752 999
57.0342 340 18
57.0705 3448 183
59.0493 544 28
65.0391 2916 155
67.0542 17468 930
69.0698 10384 553
71.0489 1528 81
71.086 316 16
73.0646 108 5
77.0392 136 7
79.0538 5452 290
81.0693 7288 388
83.0486 680 36
83.085 1552 82
85.0647 288 15
91.0536 2344 124
93.0328 200 10
93.0691 1536 81
95.0482 584 31
95.0845 2852 151
97.0639 596 31
97.1023 204 10
105.0691 916 48
107.0849 344 18
109.0644 188 10
109.1 524 27
111.0793 112 5
115.0532 104 5
117.0716 224 11
119.0846 904 48
120.0909 104 5
121.1007 380 20
123.0794 188 10
123.1169 152 8
131.0862 196 10
133.1019 504 26
135.118 156 8
145.1041 104 5
147.1196 308 16
149.0247 9336 497
167.0395 104 5
175.1496 100 5
//
