ACCESSION: MSBNK-Antwerp_Univ-AN111812
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1441
AC$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 20896.53
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$SPLASH: splash10-0a4i-9000000000-89787d6f2d4dbff73683
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0182 C3H3O+ 1 55.0178 6.48
  55.0542 C4H7+ 1 55.0542 0.16
  57.0701 C4H9+ 1 57.0699 4.24
  67.0544 C5H7+ 1 67.0542 3.09
  69.07 C5H9+ 1 69.0699 1.97
  77.0386 C6H5+ 1 77.0386 0.79
  79.0538 C6H7+ 1 79.0542 -5.46
  81.0699 C6H9+ 1 81.0699 0.34
  83.0492 C5H7O+ 1 83.0491 0.77
  91.0543 C7H7+ 1 91.0542 1.29
  93.0691 C7H9+ 1 93.0699 -7.86
  95.0842 C7H11+ 1 95.0855 -13.51
  97.0652 C6H9O+ 1 97.0648 4.29
  105.0684 C8H9+ 1 105.0699 -14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0182 496 68
  55.0542 7207.5 999
  57.0701 229.9 31
  67.0544 1349.8 187
  69.07 2198.5 304
  77.0386 655 90
  79.0538 1127.4 156
  81.0699 1361.7 188
  83.0492 345 47
  91.0543 312.4 43
  93.0691 1196.3 165
  95.0842 572.8 79
  97.0652 583.5 80
  105.0684 337 46
//