ACCESSION: MSBNK-Athens_Univ-AU506204
RECORD_TITLE: Diisobutyl phthalate; GC-APCI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 16.322 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 149.0249
MS$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$SPLASH: splash10-0002-0900000000-457cacf7f4e4fdc407c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0708 C4H9+ 1 57.0699 15.33
  121.0281 C7H5O2+ 1 121.0284 -2.89
  149.0252 C8H5O3+ 1 149.0233 12.46
  150.0292 C8H6O3+ 1 150.0311 -13.07
  167.0369 C8H7O4+ 1 167.0339 18.34
  181.0528 C9H9O4+ 1 181.0495 17.8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0708 988 18
  121.0281 4280 78
  149.0252 54432 999
  150.0292 4064 74
  167.0369 604 11
  181.0528 292 5
//