ACCESSION: MSBNK-Athens_Univ-AU503607
RECORD_TITLE: 2,4-Di-tert-butyl-phenol; GC-APCI-QTOF; MS2; CE: 20 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 5036

CH$NAME: 2,4-Di-tert-butyl-phenol
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₄H₂₂O
CH$EXACT_MASS: 206.1671
CH$SMILES: CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
CH$IUPAC: InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
CH$LINK: CAS 96-76-4
CH$LINK: PUBCHEM CID:7311
CH$LINK: INCHIKEY ICKWICRCANNIBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7037

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 12.523 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 206.1668
MS$FOCUSED_ION: PRECURSOR_M/Z 206.1665
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$SPLASH: splash10-0006-0900000000-913119431d22d51214af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.1147 C11H15O+ 1 163.1117 17.98
  175.114 C12H15O+ 1 175.1117 12.62
  191.1441 C13H19O+ 1 191.143 5.77
  192.1481 C13H20O+ 1 192.1509 -14.65
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  163.1147 2024 22
  175.114 984 10
  191.1441 90644 999
  192.1481 9748 107
//