ACCESSION: MSBNK-Athens_Univ-AU500402
RECORD_TITLE: Dibutyl phthalate; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 17.563 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 149.0252
MS$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$SPLASH: splash10-0002-0900000000-2bfba4f3ecb587aab038
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0549 C4H7+ 1 55.0542 12.48
  57.0706 C4H9+ 1 57.0699 12.25
  67.0544 C5H7+ 1 67.0542 2.06
  69.0698 C5H9+ 1 69.0699 -0.7
  81.0693 C6H9+ 1 81.0699 -7.11
  95.0852 C7H11+ 1 95.0855 -3.83
  109.0993 C8H13+ 1 109.1012 -17.65
  119.0856 C9H11+ 1 119.0855 1.03
  121.1009 C9H13+ 1 121.1012 -2.6
  123.0806 C8H11O+ 1 123.0804 1.54
  123.1168 C9H15+ 1 123.1168 -0.11
  125.0968 C8H13O+ 1 125.0961 6.01
  133.1013 C10H13+ 1 133.1012 1.23
  135.1176 C10H15+ 1 135.1168 5.58
  137.0973 C9H13O+ 1 137.0961 8.71
  137.1331 C10H17+ 1 137.1325 4.64
  139.1139 C9H15O+ 1 139.1117 15.37
  147.1193 C11H15+ 1 147.1168 16.93
  149.0253 C8H5O3+ 1 149.0233 13.12
  150.0293 C8H6O3+ 1 150.0311 -12.52
  153.1311 C10H17O+ 1 153.1274 24.02
  161.1352 C12H17+ 1 161.1325 16.72
  175.1509 C13H19+ 1 175.1481 16.1
  179.1469 C12H19O+ 1 179.143 21.45
  191.1813 C14H23+ 1 191.1794 9.85
  205.0868 C12H13O3+ 1 205.0859 4.35
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0549 256 5
  57.0706 492 9
  67.0544 264 5
  69.0698 368 7
  81.0693 492 9
  95.0852 260 5
  109.0993 380 7
  119.0856 984 19
  121.1009 784 15
  123.0806 376 7
  123.1168 984 19
  125.0968 272 5
  133.1013 1816 35
  135.1176 1508 29
  137.0973 516 10
  137.1331 1148 22
  139.1139 336 6
  147.1193 1300 25
  149.0253 50624 999
  150.0293 2920 57
  153.1311 272 5
  161.1352 1148 22
  175.1509 768 15
  179.1469 272 5
  191.1813 496 9
  205.0868 292 5
//