ACCESSION: MSBNK-Antwerp_Univ-AN111810
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1053
AC$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 18732.93
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$SPLASH: splash10-0a4i-9000000000-e95cb3a4eb5af9d601ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0379 C4H5+ 1 53.0386 -11.94
  55.0174 C3H3O+ 1 55.0178 -8.27
  55.0546 C4H7+ 1 55.0542 6.07
  57.0703 C4H9+ 1 57.0699 7.68
  59.0496 C3H7O+ 1 59.0491 8.02
  67.0546 C5H7+ 1 67.0542 5.21
  69.0705 C5H9+ 1 69.0699 8.47
  79.0548 C6H7+ 1 79.0542 7.49
  83.0488 C5H7O+ 1 83.0491 -4.62
  91.0543 C7H7+ 1 91.0542 1.05
  93.0716 C7H9+ 1 93.0699 18.65
  95.085 C7H11+ 1 95.0855 -5.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0379 386.4 51
  55.0174 599.7 80
  55.0546 7466.4 999
  57.0703 481.5 64
  59.0496 252.1 33
  67.0546 1551.4 207
  69.0705 1999.2 267
  79.0548 2016.6 269
  83.0488 245 32
  91.0543 438.8 58
  93.0716 426.3 57
  95.085 659.8 88
//