ACCESSION: MSBNK-Antwerp_Univ-AN111808
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1498
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 337.2369
MS$FOCUSED_ION: PRECURSOR_M/Z 315.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31906.59
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$SPLASH: splash10-0aos-9000000000-f03235be4eefa173d02f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 3.65
  55.0545 C4H7+ 1 55.0542 4.12
  57.0703 C4H9+ 1 57.0699 7.36
  59.0497 C3H7O+ 1 59.0491 9.86
  67.0547 C5H7+ 1 67.0542 6.59
  69.0338 C4H5O+ 1 69.0335 3.95
  69.0701 C5H9+ 1 69.0699 2.83
  71.049 C4H7O+ 1 71.0491 -2.44
  73.0644 C4H9O+ 1 73.0648 -5.61
  77.0391 C6H5+ 1 77.0386 6.28
  79.054 C6H7+ 1 79.0542 -3.41
  81.07 C6H9+ 1 81.0699 1.82
  83.0491 C5H7O+ 1 83.0491 -0.86
  85.0668 C5H9O+ 1 85.0648 23.38
  91.0538 C7H7+ 1 91.0542 -4.24
  93.0699 C7H9+ 1 93.0699 0.24
  95.0856 C7H11+ 1 95.0855 0.41
  97.0653 C6H9O+ 1 97.0648 5.06
  97.1011 C7H13+ 1 97.1012 -1.13
  107.0853 C8H11+ 1 107.0855 -1.84
  121.0999 C9H13+ 1 121.1012 -10.13
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.018 1283.3 232
  55.0545 5505.7 999
  57.0703 668 121
  59.0497 569.8 103
  67.0547 1743 316
  69.0338 347.9 63
  69.0701 3981.9 722
  71.049 271.8 49
  73.0644 669.5 121
  77.0391 585 106
  79.054 2251.8 408
  81.07 1154.2 209
  83.0491 659.2 119
  85.0668 323.5 58
  91.0538 302.6 54
  93.0699 1884.3 341
  95.0856 2522.5 457
  97.0653 1059.5 192
  97.1011 902.3 163
  107.0853 291.1 52
  121.0999 726.9 131
//