ACCESSION: MSBNK-Athens_Univ-AU500404
RECORD_TITLE: Dibutyl phthalate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 5004

CH$NAME: Dibutyl phthalate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₆H₂₂O₄
CH$EXACT_MASS: 278.1518
CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
CH$LINK: CAS 84-74-2
CH$LINK: CHEBI 34687
CH$LINK: KEGG C14214
CH$LINK: PUBCHEM CID:3026
CH$LINK: INCHIKEY DOIRQSBPFJWKBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13837319

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 17.556 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 149.0253
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0002-0900000000-ba9a71f290621f41a743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0555 C4H7+ 1 55.0542 22.33
  57.0709 C4H9+ 1 57.0699 17.73
  67.0555 C5H7+ 1 67.0542 18.85
  69.0709 C5H9+ 1 69.0699 14.44
  79.0532 C6H7+ 1 79.0542 -13.53
  81.069 C6H9+ 1 81.0699 -10.38
  95.0852 C7H11+ 1 95.0855 -2.98
  105.0693 C8H9+ 1 105.0699 -5.27
  109.102 C8H13+ 1 109.1012 7.1
  119.085 C9H11+ 1 119.0855 -4.36
  121.0279 C7H5O2+ 1 121.0284 -4.3
  121.101 C9H13+ 1 121.1012 -1.85
  123.1176 C9H15+ 1 123.1168 6.44
  131.0877 C10H11+ 1 131.0855 16.53
  133.1016 C10H13+ 1 133.1012 3.5
  135.1192 C10H15+ 1 135.1168 17.64
  137.0984 C9H13O+ 1 137.0961 16.86
  149.0255 C8H5O3+ 1 149.0233 14.44
  150.029 C8H6O3+ 1 150.0311 -14.2
  167.0368 C8H7O4+ 1 167.0339 17.45
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0555 1028 34
  57.0709 320 10
  67.0555 672 22
  69.0709 448 14
  79.0532 208 6
  81.069 836 27
  95.0852 500 16
  105.0693 156 5
  109.102 160 5
  119.085 432 14
  121.0279 2820 93
  121.101 244 8
  123.1176 216 7
  131.0877 192 6
  133.1016 424 14
  135.1192 208 6
  137.0984 156 5
  149.0255 30008 999
  150.029 1840 61
  167.0368 268 8
//