ACCESSION: MSBNK-Antwerp_Univ-AN111806
RECORD_TITLE: Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1413
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 337.235
MS$FOCUSED_ION: PRECURSOR_M/Z 315.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79847.55
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$SPLASH: splash10-066s-9100000000-03362285f3f7624c2831
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0187 C3H3O+ 1 55.0178 15.68
  55.0545 C4H7+ 1 55.0542 4.58
  57.0335 C3H5O+ 1 57.0335 0.54
  57.0703 C4H9+ 1 57.0699 7.27
  59.0505 C3H7O+ 1 59.0491 23.62
  67.0547 C5H7+ 1 67.0542 6.39
  69.07 C5H9+ 1 69.0699 1.28
  71.0498 C4H7O+ 1 71.0491 9.48
  77.0372 C6H5+ 1 77.0386 -17.71
  79.0542 C6H7+ 1 79.0542 -0.73
  81.0698 C6H9+ 1 81.0699 -0.78
  83.049 C5H7O+ 1 83.0491 -1.28
  83.0864 C6H11+ 1 83.0855 10.01
  85.0653 C5H9O+ 1 85.0648 6.31
  91.0536 C7H7+ 1 91.0542 -6.34
  93.0699 C7H9+ 1 93.0699 0.32
  95.0854 C7H11+ 1 95.0855 -1.84
  97.0645 C6H9O+ 1 97.0648 -2.8
  97.1013 C7H13+ 1 97.1012 1
  99.081 C6H11O+ 1 99.0804 5.42
  101.0596 C5H9O2+ 1 101.0597 -0.55
  105.0685 C8H9+ 1 105.0699 -12.75
  107.049 C7H7O+ 1 107.0491 -1.44
  107.0854 C8H11+ 1 107.0855 -1.59
  111.1167 C8H15+ 1 111.1168 -1.51
  119.0854 C9H11+ 1 119.0855 -1.08
  121.1014 C9H13+ 1 121.1012 2.18
  131.0846 C10H11+ 1 131.0855 -6.76
  139.1116 C9H15O+ 1 139.1117 -0.79
  149.0962 C10H13O+ 1 149.0961 0.71
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0187 579.2 41
  55.0545 8782.2 636
  57.0335 928.8 67
  57.0703 1779.2 128
  59.0505 281.4 20
  67.0547 3164.6 229
  69.07 13787 999
  71.0498 535.9 38
  77.0372 302 21
  79.0542 3590.5 260
  81.0698 5476.2 396
  83.049 2232.2 161
  83.0864 388.9 28
  85.0653 289.9 21
  91.0536 662.9 48
  93.0699 7972.6 577
  95.0854 3640.9 263
  97.0645 2990.6 216
  97.1013 3446.9 249
  99.081 394.6 28
  101.0596 227 16
  105.0685 238.4 17
  107.049 319.8 23
  107.0854 1000 72
  111.1167 707.9 51
  119.0854 315.8 22
  121.1014 5739.3 415
  131.0846 657.7 47
  139.1116 1885.4 136
  149.0962 298.3 21
//