ACCESSION: MSBNK-Antwerp_Univ-AN111809
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1463
AC$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 32548.16
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$SPLASH: splash10-0aor-9000000000-7d5e874b2f6ec47e2815
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0392 C4H5+ 1 53.0386 11.79
  55.0182 C3H3O+ 1 55.0178 5.8
  55.0543 C4H7+ 1 55.0542 1.64
  57.0339 C3H5O+ 1 57.0335 7.7
  57.0706 C4H9+ 1 57.0699 12.85
  59.0485 C3H7O+ 1 59.0491 -10.67
  67.0553 C5H7+ 1 67.0542 16.66
  69.0326 C4H5O+ 1 69.0335 -13.27
  69.0699 C5H9+ 1 69.0699 0.84
  73.064 C4H9O+ 1 73.0648 -11.5
  77.0384 C6H5+ 1 77.0386 -1.8
  79.0541 C6H7+ 1 79.0542 -1.7
  80.0605 C6H8+ 1 80.0621 -19.9
  81.0699 C6H9+ 1 81.0699 0.66
  83.0485 C5H7O+ 1 83.0491 -7.82
  83.085 C6H11+ 1 83.0855 -6.2
  91.0548 C7H7+ 1 91.0542 5.8
  93.0698 C7H9+ 1 93.0699 -1.01
  95.0852 C7H11+ 1 95.0855 -3.01
  97.0648 C6H9O+ 1 97.0648 -0.17
  97.1006 C7H13+ 1 97.1012 -5.8
  105.0703 C8H9+ 1 105.0699 3.64
  121.1007 C9H13+ 1 121.1012 -4.01
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0392 338.4 55
  55.0182 879.8 145
  55.0543 6047.9 999
  57.0339 443.1 73
  57.0706 1192.5 196
  59.0485 449.3 74
  67.0553 1939.8 320
  69.0326 296.1 48
  69.0699 5106.5 843
  73.064 657.3 108
  77.0384 486.1 80
  79.0541 1735 286
  80.0605 211.1 34
  81.0699 2350.5 388
  83.0485 987 163
  83.085 400.1 66
  91.0548 491.9 81
  93.0698 2749.4 454
  95.0852 1184.8 195
  97.0648 953.7 157
  97.1006 220.1 36
  105.0703 280.5 46
  121.1007 219.2 36
//