ACCESSION: MSBNK-Antwerp_Univ-AN111805
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1483
AC$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 95081.2
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$SPLASH: splash10-06ed-9300000000-076d7d6ba7325c986872
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0174 C3H3O+ 1 55.0178 -8.88
  55.0548 C4H7+ 1 55.0542 11.27
  57.0336 C3H5O+ 1 57.0335 1.75
  57.0705 C4H9+ 1 57.0699 10.74
  59.0492 C3H7O+ 1 59.0491 1.65
  67.0542 C5H7+ 1 67.0542 0.17
  69.0701 C5H9+ 1 69.0699 3.59
  71.0503 C4H7O+ 1 71.0491 15.68
  73.0646 C4H9O+ 1 73.0648 -2.35
  79.054 C6H7+ 1 79.0542 -2.82
  81.0697 C6H9+ 1 81.0699 -1.96
  83.0493 C5H7O+ 1 83.0491 1.7
  85.0281 C4H5O2+ 1 85.0284 -3.54
  85.0642 C5H9O+ 1 85.0648 -6.67
  87.043 C4H7O2+ 1 87.0441 -12.13
  91.0523 C7H7+ 1 91.0542 -21.37
  93.0696 C7H9+ 1 93.0699 -3.4
  95.0856 C7H11+ 1 95.0855 0.26
  97.0648 C6H9O+ 1 97.0648 -0.28
  97.1011 C7H13+ 1 97.1012 -0.98
  101.06 C5H9O2+ 1 101.0597 2.86
  103.0541 C8H7+ 1 103.0542 -1.01
  105.0683 C8H9+ 1 105.0699 -14.62
  107.0513 C7H7O+ 1 107.0491 20.57
  107.0851 C8H11+ 1 107.0855 -4.05
  111.1168 C8H15+ 1 111.1168 -0.5
  119.0858 C9H11+ 1 119.0855 2.34
  121.101 C9H13+ 1 121.1012 -1.41
  123.0799 C8H11O+ 1 123.0804 -4.1
  131.0859 C10H11+ 1 131.0855 2.55
  139.1113 C9H15O+ 1 139.1117 -2.97
  149.0956 C10H13O+ 1 149.0961 -3.44
  185.1167 C10H17O3+ 1 185.1172 -2.72
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0174 865.4 68
  55.0548 7396 581
  57.0336 762.9 59
  57.0705 2228.1 175
  59.0492 981 77
  67.0542 2147 168
  69.0701 12701.8 999
  71.0503 339.1 26
  73.0646 500.4 39
  79.054 3145.5 247
  81.0697 7545.6 593
  83.0493 2568.6 202
  85.0281 207.4 16
  85.0642 286.8 22
  87.043 204 16
  91.0523 542.8 42
  93.0696 8924.2 701
  95.0856 4238.5 333
  97.0648 4307.6 338
  97.1011 2343.3 184
  101.06 398.8 31
  103.0541 305.1 23
  105.0683 347.1 27
  107.0513 207 16
  107.0851 1044.6 82
  111.1168 873.3 68
  119.0858 201.1 15
  121.101 12071.7 949
  123.0799 308 24
  131.0859 1238 97
  139.1113 6186.6 486
  149.0956 489 38
  185.1167 259.7 20
//