ACCESSION: MSBNK-Athens_Univ-AU505408
RECORD_TITLE: Dibutyl sebacate; GC-APCI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 17.741 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 285.2765
MS$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: splash10-0a4i-9300000000-c8c9efbc98a0265e1567
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0183 C3H3O+ 1 55.0178 9.16
55.055 C4H7+ 1 55.0542 13.43
57.0708 C4H9+ 1 57.0699 16.38
67.0554 C5H7+ 1 67.0542 18.11
69.0701 C5H9+ 1 69.0699 2.9
71.0864 C5H11+ 1 71.0855 12.39
81.0707 C6H9+ 1 81.0699 10.48
83.0855 C6H11+ 1 83.0855 -0.81
85.102 C6H13+ 1 85.1012 9.14
95.0848 C7H11+ 1 95.0855 -7.28
109.1028 C8H13+ 1 109.1012 15.03
121.1015 C9H13+ 1 121.1012 2.52
123.1171 C9H15+ 1 123.1168 2.36
133.1031 C10H13+ 1 133.1012 14.6
135.1184 C10H15+ 1 135.1168 11.72
137.135 C10H17+ 1 137.1325 18.2
147.1199 C11H15+ 1 147.1168 21.09
149.1354 C11H17+ 1 149.1325 19.54
151.1124 C10H15O+ 1 151.1117 4.61
153.128 C10H17O+ 1 153.1274 3.93
157.1224 C9H17O2+ 1 157.1223 0.41
163.1511 C12H19+ 1 163.1481 18.32
219.2113 C16H27+ 1 219.2107 2.5
222.2216 C12H30O3+ 1 222.2189 11.82
240.2475 C16H32O+ 1 240.2448 11.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0183 112 37
55.055 572 191
57.0708 2980 999
67.0554 404 135
69.0701 268 89
71.0864 820 274
81.0707 280 93
83.0855 236 79
85.102 356 119
95.0848 520 174
109.1028 244 81
121.1015 160 53
123.1171 452 151
133.1031 216 72
135.1184 412 138
137.135 208 69
147.1199 140 46
149.1354 140 46
151.1124 112 37
153.128 112 37
157.1224 108 36
163.1511 124 41
219.2113 172 57
222.2216 140 46
240.2475 108 36
//
