ACCESSION: MSBNK-Athens_Univ-AU506205
RECORD_TITLE: Diisobutyl phthalate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
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 5062

CH$NAME: Diisobutyl phthalate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₆H₂₂O₄
CH$EXACT_MASS: 278.1518
CH$SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
CH$IUPAC: InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
CH$LINK: CAS 84-69-5
CH$LINK: CHEBI 79053
CH$LINK: KEGG C15205
CH$LINK: PUBCHEM CID:6782
CH$LINK: INCHIKEY MGWAVDBGNNKXQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6524

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 16.323 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 149.0255
MS$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$SPLASH: splash10-0002-0900000000-3cc5c1d58255acc7b87b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0707 C4H9+ 1 57.0699 14.68
  65.0396 C5H5+ 1 65.0386 15.86
  111.0436 C6H7O2+ 1 111.0441 -4.48
  121.0281 C7H5O2+ 1 121.0284 -2.64
  149.0256 C8H5O3+ 1 149.0233 15.31
  150.0293 C8H6O3+ 1 150.0311 -12.37
  167.0373 C8H7O4+ 1 167.0339 20.33
  181.05 C9H9O4+ 1 181.0495 2.51
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0707 628 26
  65.0396 692 29
  111.0436 228 9
  121.0281 9816 415
  149.0256 23596 999
  150.0293 1996 84
  167.0373 388 16
  181.05 152 6
//