ACCESSION: MSBNK-Athens_Univ-AU505409
RECORD_TITLE: Dibutyl sebacate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5054

CH$NAME: Dibutyl sebacate
CH$COMPOUND_CLASS: N/A; Food Contact Material
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$LINK: CAS 109-43-3
CH$LINK: KEGG D03782
CH$LINK: PUBCHEM CID:7986
CH$LINK: INCHIKEY PYGXAGIECVVIOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837584

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.732 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 285.2768
MS$FOCUSED_ION: PRECURSOR_M/Z 314.2452
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0a4i-9100000000-a2295697fbc58be531ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0553 C4H7+ 1 55.0542 19.71
  57.0705 C4H9+ 1 57.0699 10.38
  67.0551 C5H7+ 1 67.0542 13.6
  69.0705 C5H9+ 1 69.0699 9.03
  71.0861 C5H11+ 1 71.0855 7.61
  81.0696 C6H9+ 1 81.0699 -3.31
  83.0853 C6H11+ 1 83.0855 -3.12
  95.0857 C7H11+ 1 95.0855 1.89
  97.1014 C7H13+ 1 97.1012 2.81
  119.0854 C9H11+ 1 119.0855 -0.8
  121.1016 C9H13+ 1 121.1012 3.59
  123.1161 C9H15+ 1 123.1168 -5.69
  133.1025 C10H13+ 1 133.1012 9.77
  135.1186 C10H15+ 1 135.1168 12.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0553 628 289
  57.0705 2168 999
  67.0551 280 129
  69.0705 292 134
  71.0861 384 176
  81.0696 320 147
  83.0853 152 70
  95.0857 200 92
  97.1014 124 57
  119.0854 168 77
  121.1016 196 90
  123.1161 196 90
  133.1025 104 47
  135.1186 268 123
//