ACCESSION: MSBNK-Athens_Univ-AU505407
RECORD_TITLE: Dibutyl sebacate; 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 5054
CH$NAME: Dibutyl sebacate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C18H34O4
CH$EXACT_MASS: 314.2457
CH$SMILES: CCCCOC(=O)CCCCCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
CH$LINK: CAS
109-43-3
CH$LINK: KEGG
D03782
CH$LINK: PUBCHEM
CID:7986
CH$LINK: INCHIKEY
PYGXAGIECVVIOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13837584
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.731 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 285.279
MS$FOCUSED_ION: PRECURSOR_M/Z 314.2452
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: splash10-059i-9430000000-92ef41ea7069a804ddf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0182 C3H3O+ 1 55.0178 6.57
55.0553 C4H7+ 1 55.0542 19.5
57.0703 C4H9+ 1 57.0699 6.76
59.0482 C3H7O+ 1 59.0491 -16.53
67.0543 C5H7+ 1 67.0542 1.75
69.0699 C5H9+ 1 69.0699 0.43
71.0854 C5H11+ 1 71.0855 -1.55
73.0287 C3H5O2+ 1 73.0284 3.62
81.0695 C6H9+ 1 81.0699 -5.14
83.0852 C6H11+ 1 83.0855 -3.76
85.0645 C5H9O+ 1 85.0648 -2.89
85.1005 C6H13+ 1 85.1012 -7.54
87.0436 C4H7O2+ 1 87.0441 -5.79
95.085 C7H11+ 1 95.0855 -5.38
96.044 C2H8O4+ 1 96.0417 23.57
97.0652 C6H9O+ 1 97.0648 3.87
97.1014 C7H13+ 1 97.1012 2.25
99.0791 C6H11O+ 1 99.0804 -13.42
99.1162 C7H15+ 1 99.1168 -5.83
109.1008 C8H13+ 1 109.1012 -3.84
110.0598 C3H10O4+ 1 110.0574 22.5
111.0784 C7H11O+ 1 111.0804 -17.94
111.1157 C8H15+ 1 111.1168 -10.44
113.1334 C8H17+ 1 113.1325 8.02
119.0862 C9H11+ 1 119.0855 5.76
121.1011 C9H13+ 1 121.1012 -0.3
123.1168 C9H15+ 1 123.1168 -0.04
124.1216 C9H16+ 1 124.1247 -24.8
125.0952 C8H13O+ 1 125.0961 -7.14
125.1331 C9H17+ 1 125.1325 4.84
127.0765 C7H11O2+ 1 127.0754 8.68
127.1133 C8H15O+ 1 127.1117 12.45
127.1493 C9H19+ 1 127.1481 8.94
129.0899 C7H13O2+ 1 129.091 -8.19
131.0887 C10H11+ 1 131.0855 24.05
133.1018 C10H13+ 1 133.1012 4.61
135.0808 C9H11O+ 1 135.0804 2.39
135.1173 C10H15+ 1 135.1168 3.35
137.0955 C9H13O+ 1 137.0961 -4.61
137.1323 C10H17+ 1 137.1325 -1.58
138.0908 C5H14O4+ 1 138.0887 15.38
138.1373 C10H18+ 1 138.1403 -21.77
139.1107 C9H15O+ 1 139.1117 -7.65
139.1475 C10H19+ 1 139.1481 -4.83
141.0901 C8H13O2+ 1 141.091 -6.57
141.1267 C9H17O+ 1 141.1274 -4.8
141.1633 C10H21+ 1 141.1638 -3.59
145.1024 C11H13+ 1 145.1012 8.46
147.116 C11H15+ 1 147.1168 -5.64
149.0961 C10H13O+ 1 149.0961 -0.11
149.1313 C11H17+ 1 149.1325 -7.85
151.0733 C9H11O2+ 1 151.0754 -13.58
151.1097 C10H15O+ 1 151.1117 -13.52
151.147 C11H19+ 1 151.1481 -7.28
153.0925 C9H13O2+ 1 153.091 9.72
153.1282 C10H17O+ 1 153.1274 5.38
153.1629 C11H21+ 1 153.1638 -5.95
155.1073 C9H15O2+ 1 155.1067 4.3
155.1416 C10H19O+ 1 155.143 -9.61
155.178 C11H23+ 1 155.1794 -9.14
157.1021 C12H13+ 1 157.1012 5.78
157.1207 C9H17O2+ 1 157.1223 -10.52
161.1332 C12H17+ 1 161.1325 4.52
163.1095 C11H15O+ 1 163.1117 -13.6
163.1461 C12H19+ 1 163.1481 -12.28
164.1536 C12H20+ 1 164.156 -14.49
165.125 C11H17O+ 1 165.1274 -14.52
165.1625 C12H21+ 1 165.1638 -7.7
167.1424 C11H19O+ 1 167.143 -3.77
169.1218 C10H17O2+ 1 169.1223 -3.11
169.1582 C11H21O+ 1 169.1587 -3.11
171.1405 C10H19O2+ 1 171.138 14.84
173.1335 C13H17+ 1 173.1325 5.63
177.1274 C12H17O+ 1 177.1274 -0.22
177.1648 C13H21+ 1 177.1638 5.8
179.1408 C12H19O+ 1 179.143 -12.58
179.179 C13H23+ 1 179.1794 -2.47
181.1605 C12H21O+ 1 181.1587 9.83
183.1377 C11H19O2+ 1 183.138 -1.4
183.1724 C12H23O+ 1 183.1743 -10.59
187.1483 C14H19+ 1 187.1481 0.91
189.1642 C14H21+ 1 189.1638 2.4
193.1596 C13H21O+ 1 193.1587 4.56
195.1735 C13H23O+ 1 195.1743 -4.46
197.1537 C12H21O2+ 1 197.1536 0.3
203.1791 C15H23+ 1 203.1794 -1.58
203.1962 C12H27O2+ 1 203.2006 -21.6
211.1707 C13H23O2+ 1 211.1693 7.02
219.2115 C16H27+ 1 219.2107 3.34
220.2007 C12H28O3+ 1 220.2033 -11.6
220.2185 C16H28+ 1 220.2186 -0.19
221.1912 C15H25O+ 1 221.19 5.58
221.2285 C16H29+ 1 221.2264 9.38
221.2489 C13H33O2+ 1 221.2475 6.5
222.2238 C12H30O3+ 1 222.2189 21.74
223.2273 C12H31O3+ 1 223.2268 2.37
224.2387 C12H32O3+ 1 224.2346 18.52
225.1854 C14H25O2+ 1 225.1849 1.98
231.18 C16H23O+ 1 231.1743 24.59
235.2109 C16H27O+ 1 235.2056 22.19
237.2223 C16H29O+ 1 237.2213 4.27
238.2165 C12H30O4+ 1 238.2139 11.08
238.2277 C16H30O+ 1 238.2291 -5.87
239.2384 C16H31O+ 1 239.2369 5.95
240.2422 C16H32O+ 1 240.2448 -10.87
241.2169 C15H29O2+ 1 241.2162 3
249.1856 C16H25O2+ 1 249.1849 2.77
250.1925 C16H26O2+ 1 250.1927 -0.88
250.2197 C13H30O4+ 1 250.2139 23.36
251.2239 C13H31O4+ 1 251.2217 8.71
257.2501 C16H33O2+ 1 257.2475 10.01
258.255 C16H34O2+ 1 258.2553 -1.31
267.1972 C16H27O3+ 1 267.1955 6.57
295.2274 C18H31O3+ 1 295.2268 2.13
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
55.0182 104 7
55.0553 976 70
57.0703 13884 999
59.0482 108 7
67.0543 1944 139
69.0699 2952 212
71.0854 12476 897
73.0287 144 10
81.0695 2908 209
83.0852 2772 199
85.0645 380 27
85.1005 6544 470
87.0436 180 12
95.085 3800 273
96.044 164 11
97.0652 132 9
97.1014 988 71
99.0791 176 12
99.1162 396 28
109.1008 1560 112
110.0598 108 7
111.0784 124 8
111.1157 216 15
113.1334 144 10
119.0862 164 11
121.1011 608 43
123.1168 4124 296
124.1216 340 24
125.0952 236 16
125.1331 236 16
127.0765 180 12
127.1133 172 12
127.1493 160 11
129.0899 148 10
131.0887 164 11
133.1018 180 12
135.0808 140 10
135.1173 1340 96
137.0955 224 16
137.1323 2716 195
138.0908 160 11
138.1373 192 13
139.1107 260 18
139.1475 312 22
141.0901 236 16
141.1267 224 16
141.1633 208 14
145.1024 108 7
147.116 104 7
149.0961 152 10
149.1313 1052 75
151.0733 104 7
151.1097 172 12
151.147 1224 88
153.0925 140 10
153.1282 188 13
153.1629 124 8
155.1073 136 9
155.1416 148 10
155.178 164 11
157.1021 124 8
157.1207 416 29
161.1332 160 11
163.1095 180 12
163.1461 580 41
164.1536 148 10
165.125 156 11
165.1625 976 70
167.1424 236 16
169.1218 308 22
169.1582 184 13
171.1405 168 12
173.1335 172 12
177.1274 156 11
177.1648 164 11
179.1408 156 11
179.179 508 36
181.1605 260 18
183.1377 308 22
183.1724 104 7
187.1483 160 11
189.1642 184 13
193.1596 144 10
195.1735 148 10
197.1537 216 15
203.1791 396 28
203.1962 136 9
211.1707 272 19
219.2115 1392 100
220.2007 104 7
220.2185 236 16
221.1912 260 18
221.2285 1168 84
221.2489 116 8
222.2238 392 28
223.2273 148 10
224.2387 116 8
225.1854 236 16
231.18 144 10
235.2109 112 8
237.2223 792 56
238.2165 108 7
238.2277 172 12
239.2384 8484 610
240.2422 1552 111
241.2169 152 10
249.1856 820 59
250.1925 188 13
250.2197 644 46
251.2239 160 11
257.2501 1080 77
258.255 232 16
267.1972 952 68
295.2274 148 10
//
