ACCESSION: MSBNK-Antwerp_Univ-AN111804
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1438
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 337.235
MS$FOCUSED_ION: PRECURSOR_M/Z 315.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 96175.62
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$SPLASH: splash10-00y1-9700000000-36954b5750a06d0e6081
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0188 C3H3O+ 1 55.0178 16.61
  55.0544 C4H7+ 1 55.0542 2.62
  57.0325 C3H5O+ 1 57.0335 -16.73
  57.0706 C4H9+ 1 57.0699 13.49
  67.0543 C5H7+ 1 67.0542 0.99
  69.0702 C5H9+ 1 69.0699 4.33
  71.0489 C4H7O+ 1 71.0491 -3.64
  73.0639 C4H9O+ 1 73.0648 -11.85
  79.0544 C6H7+ 1 79.0542 2.77
  81.0698 C6H9+ 1 81.0699 -0.86
  83.0488 C5H7O+ 1 83.0491 -3.58
  83.0869 C6H11+ 1 83.0855 16.86
  85.0643 C5H9O+ 1 85.0648 -6.12
  91.0524 C7H7+ 1 91.0542 -20.21
  93.0695 C7H9+ 1 93.0699 -3.93
  95.0846 C7H11+ 1 95.0855 -9.54
  97.0642 C6H9O+ 1 97.0648 -5.88
  97.1008 C7H13+ 1 97.1012 -3.43
  101.0598 C5H9O2+ 1 101.0597 0.91
  107.0852 C8H11+ 1 107.0855 -2.84
  111.116 C8H15+ 1 111.1168 -7.47
  115.0759 C6H11O2+ 1 115.0754 4.74
  121.1009 C9H13+ 1 121.1012 -1.94
  131.0849 C10H11+ 1 131.0855 -4.45
  139.1114 C9H15O+ 1 139.1117 -2.53
  149.0952 C10H13O+ 1 149.0961 -5.77
  157.1221 C9H17O2+ 1 157.1223 -1.45
  167.1035 C10H15O2+ 1 167.1067 -19
  185.1171 C10H17O3+ 1 185.1172 -0.45
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0188 378.1 25
  55.0544 4563.2 304
  57.0325 250.2 16
  57.0706 1803.2 120
  67.0543 2433.8 162
  69.0702 10410.4 694
  71.0489 532.1 35
  73.0639 576.6 38
  79.0544 2288.9 152
  81.0698 4740.4 316
  83.0488 1251.2 83
  83.0869 206.1 13
  85.0643 374.3 24
  91.0524 560.9 37
  93.0695 6601.2 440
  95.0846 2700 180
  97.0642 2820.1 188
  97.1008 3440.2 229
  101.0598 281 18
  107.0852 1395.3 93
  111.116 1774.2 118
  115.0759 216.1 14
  121.1009 14974.4 999
  131.0849 1362.2 90
  139.1114 13944.5 930
  149.0952 1719 114
  157.1221 498 33
  167.1035 297.8 19
  185.1171 1990.7 132
//