ACCESSION: MSBNK-Antwerp_Univ-AN111807
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1315
AC$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 41917.65
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$SPLASH: splash10-066s-9000000000-7984dca0df193c3980b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0545 C4H7+ 1 55.0542 5.18
  57.0333 C3H5O+ 1 57.0335 -3.26
  57.0702 C4H9+ 1 57.0699 5.6
  67.0546 C5H7+ 1 67.0542 5.55
  69.0329 C4H5O+ 1 69.0335 -8.54
  69.07 C5H9+ 1 69.0699 2
  71.0492 C4H7O+ 1 71.0491 0.26
  73.0637 C4H9O+ 1 73.0648 -14.51
  77.0384 C6H5+ 1 77.0386 -2.78
  79.0543 C6H7+ 1 79.0542 0.63
  81.0693 C6H9+ 1 81.0699 -6.73
  83.0486 C5H7O+ 1 83.0491 -6.57
  91.0544 C7H7+ 1 91.0542 2.37
  93.0694 C7H9+ 1 93.0699 -4.83
  95.0862 C7H11+ 1 95.0855 7.23
  97.0644 C6H9O+ 1 97.0648 -4.02
  97.1011 C7H13+ 1 97.1012 -0.32
  107.0841 C8H11+ 1 107.0855 -13.27
  119.0828 C9H11+ 1 119.0855 -22.82
  121.1002 C9H13+ 1 121.1012 -8.26
  123.0794 C8H11O+ 1 123.0804 -8.72
  139.1121 C9H15O+ 1 139.1117 2.61
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0545 5662.2 668
  57.0333 205.1 24
  57.0702 673 79
  67.0546 1079.8 127
  69.0329 439.3 51
  69.07 8464.4 999
  71.0492 258.4 30
  73.0637 351 41
  77.0384 407.4 48
  79.0543 3597.1 424
  81.0693 2055.4 242
  83.0486 457.3 53
  91.0544 750.7 88
  93.0694 3783.6 446
  95.0862 2466.1 291
  97.0644 1697.7 200
  97.1011 1009.3 119
  107.0841 299.4 35
  119.0828 258.6 30
  121.1002 849.4 100
  123.0794 215 25
  139.1121 1257.6 148
//