ACCESSION: MSBNK-Antwerp_Univ-AN111801
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1486
AC$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 120716.75
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$SPLASH: splash10-000i-0920000000-1f01d01f92f698d95933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.03
  69.0697 C5H9+ 1 69.0699 -3
  79.0547 C6H7+ 1 79.0542 6.41
  81.0699 C6H9+ 1 81.0699 -0.32
  85.028 C4H5O2+ 1 85.0284 -4.84
  93.0696 C7H9+ 1 93.0699 -3.26
  97.0653 C6H9O+ 1 97.0648 4.93
  97.1014 C7H13+ 1 97.1012 1.8
  107.0853 C8H11+ 1 107.0855 -1.95
  111.1182 C8H15+ 1 111.1168 11.98
  119.0844 C9H11+ 1 119.0855 -9.08
  121.1009 C9H13+ 1 121.1012 -2.61
  131.0851 C10H11+ 1 131.0855 -3.13
  139.1114 C9H15O+ 1 139.1117 -2.29
  149.0963 C10H13O+ 1 149.0961 1.37
  157.1226 C9H17O2+ 1 157.1223 1.57
  167.107 C10H15O2+ 1 167.1067 2.13
  185.1172 C10H17O3+ 1 185.1172 -0.33
  213.1857 C13H25O2+ 1 213.1849 3.69
  241.1798 C14H25O3+ 1 241.1798 -0.21
  242.1833 C14H26O3+ 1 242.1876 -17.89
  315.2516 C18H35O4+ 1 315.253 -4.42
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0543 273.1 5
  69.0697 696 15
  79.0547 323.6 7
  81.0699 1895 41
  85.028 261.9 5
  93.0696 1411.5 30
  97.0653 594 12
  97.1014 442.7 9
  107.0853 538.3 11
  111.1182 495.9 10
  119.0844 281.8 6
  121.1009 6821.5 148
  131.0851 652.9 14
  139.1114 13784.4 299
  149.0963 2252.9 48
  157.1226 2559.1 55
  167.107 2274.6 49
  185.1172 46035 999
  213.1857 632 13
  241.1798 16936.2 367
  242.1833 1294.1 28
  315.2516 4736.4 102
//