ACCESSION: MSBNK-Antwerp_Univ-AN111803
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M+H]+
DATE: 2021.08.02
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1118
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Di-n-butyl sebacate
CH$NAME: Dibutyl sebacate
CH$NAME: dibutyl decanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
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$LINK: CAS 39393-66-3
CH$LINK: CHEBI 165632
CH$LINK: KEGG D03782
CH$LINK: PUBCHEM CID:7986
CH$LINK: INCHIKEY PYGXAGIECVVIOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837584
CH$LINK: COMPTOX DTXSID1041847

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1439
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 337.2348
MS$FOCUSED_ION: PRECURSOR_M/Z 315.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 96598.26
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-000i-4900000000-36fc8ab729b519c1727f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0546 C4H7+ 1 55.0542 7.32
  57.0334 C3H5O+ 1 57.0335 -1.19
  57.07 C4H9+ 1 57.0699 1.67
  59.0502 C3H7O+ 1 59.0491 17.26
  67.0538 C5H7+ 1 67.0542 -6.34
  69.0702 C5H9+ 1 69.0699 3.96
  79.0545 C6H7+ 1 79.0542 3.92
  81.0693 C6H9+ 1 81.0699 -7.41
  83.0489 C5H7O+ 1 83.0491 -3.36
  85.0648 C5H9O+ 1 85.0648 0.54
  93.0696 C7H9+ 1 93.0699 -3.04
  95.085 C7H11+ 1 95.0855 -5.81
  97.0642 C6H9O+ 1 97.0648 -5.65
  97.1008 C7H13+ 1 97.1012 -4.38
  101.0598 C5H9O2+ 1 101.0597 1.3
  105.069 C8H9+ 1 105.0699 -8.63
  107.0699 C4H11O3+ 1 107.0703 -3.74
  107.0855 C8H11+ 1 107.0855 -0.64
  111.1169 C8H15+ 1 111.1168 0.57
  119.0853 C9H11+ 1 119.0855 -1.86
  121.101 C9H13+ 1 121.1012 -1.52
  131.0848 C10H11+ 1 131.0855 -5.5
  139.1114 C9H15O+ 1 139.1117 -2.13
  149.0963 C10H13O+ 1 149.0961 1.51
  157.1215 C9H17O2+ 1 157.1223 -4.87
  167.1063 C10H15O2+ 1 167.1067 -2.21
  185.1168 C10H17O3+ 1 185.1172 -2.16
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0546 1234.3 59
  57.0334 569.3 27
  57.07 1144.5 55
  59.0502 351.3 16
  67.0538 1123.9 54
  69.0702 6222.7 300
  79.0545 1874.6 90
  81.0693 4941.5 238
  83.0489 595 28
  85.0648 486.1 23
  93.0696 4295.1 207
  95.085 1748.7 84
  97.0642 1593 76
  97.1008 2289.7 110
  101.0598 567.1 27
  105.069 282.1 13
  107.0699 205.4 9
  107.0855 1565.2 75
  111.1169 1421.1 68
  119.0853 426.9 20
  121.101 14863.4 716
  131.0848 1175.1 56
  139.1114 20715.2 999
  149.0963 2104 101
  157.1215 1869.9 90
  167.1063 1382.3 66
  185.1168 9314.2 449
//