ACCESSION: MSBNK-Antwerp_Univ-AN111811
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1398
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 337.2371
MS$FOCUSED_ION: PRECURSOR_M/Z 315.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26839.09
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$SPLASH: splash10-0aor-9000000000-82b01061c63cdc101231
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0398 C4H5+ 1 53.0386 23.71
  55.0546 C4H7+ 1 55.0542 6.16
  57.0348 C3H5O+ 1 57.0335 23.14
  57.0704 C4H9+ 1 57.0699 9.8
  59.0495 C3H7O+ 1 59.0491 6.62
  65.0374 C5H5+ 1 65.0386 -17.34
  67.0545 C5H7+ 1 67.0542 4.42
  69.07 C5H9+ 1 69.0699 2.4
  77.0388 C6H5+ 1 77.0386 2.38
  79.0544 C6H7+ 1 79.0542 1.81
  81.0691 C6H9+ 1 81.0699 -9.89
  83.0497 C5H7O+ 1 83.0491 6.88
  91.0542 C7H7+ 1 91.0542 0.03
  93.0699 C7H9+ 1 93.0699 0.61
  95.0855 C7H11+ 1 95.0855 0.09
  97.0648 C6H9O+ 1 97.0648 0.09
  105.0687 C8H9+ 1 105.0699 -10.94
  121.1016 C9H13+ 1 121.1012 3.18
  131.0683 C6H11O3+ 1 131.0703 -15.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0398 308.5 46
  55.0546 6657.3 999
  57.0348 255.7 38
  57.0704 541.5 81
  59.0495 569.4 85
  65.0374 231.1 34
  67.0545 2269.9 340
  69.07 2844.5 426
  77.0388 912.8 136
  79.0544 2370.7 355
  81.0691 1256.2 188
  83.0497 788.1 118
  91.0542 673.2 101
  93.0699 2108.7 316
  95.0855 529.3 79
  97.0648 457.8 68
  105.0687 292.8 43
  121.1016 265 39
  131.0683 256.9 38
//