ACCESSION: MSBNK-Athens_Univ-AU505406
RECORD_TITLE: Dibutyl sebacate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 17.736 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 285.2772
MS$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: splash10-000i-0090000000-81b4e94aaec9e3ecef2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0709 C4H9+ 1 57.0699 18.76
69.0704 C5H9+ 1 69.0699 7.53
71.0863 C5H11+ 1 71.0855 10.24
81.0697 C6H9+ 1 81.0699 -2.07
83.0852 C6H11+ 1 83.0855 -3.46
85.1011 C6H13+ 1 85.1012 -0.79
95.0847 C7H11+ 1 95.0855 -8.63
97.1005 C7H13+ 1 97.1012 -6.87
109.1009 C8H13+ 1 109.1012 -2.97
123.1168 C9H15+ 1 123.1168 -0.38
125.1327 C9H17+ 1 125.1325 1.59
137.1335 C10H17+ 1 137.1325 7.15
139.1485 C10H19+ 1 139.1481 2.72
151.1503 C11H19+ 1 151.1481 14.45
165.1645 C12H21+ 1 165.1638 4.12
219.2107 C16H27+ 1 219.2107 -0.01
221.2266 C16H29+ 1 221.2264 1.04
237.221 C16H29O+ 1 237.2213 -1.35
239.2358 C16H31O+ 1 239.2369 -4.68
240.2397 C16H32O+ 1 240.2448 -20.95
249.1832 C16H25O2+ 1 249.1849 -6.76
267.1949 C16H27O3+ 1 267.1955 -2.31
295.228 C18H31O3+ 1 295.2268 4.27
313.2377 C18H33O4+ 1 313.2373 1.17
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.0709 2992 23
69.0704 812 6
71.0863 3316 26
81.0697 1360 10
83.0852 2992 23
85.1011 1180 9
95.0847 1728 13
97.1005 1096 8
109.1009 1444 11
123.1168 4228 33
125.1327 856 6
137.1335 3364 26
139.1485 1036 8
151.1503 2352 18
165.1645 1744 13
219.2107 2072 16
221.2266 6148 49
237.221 2956 23
239.2358 125284 999
240.2397 18404 146
249.1832 828 6
267.1949 2780 22
295.228 896 7
313.2377 864 6
//
