ACCESSION: MSBNK-Athens_Univ-AU504908
RECORD_TITLE: 4-tert-Butylphenol; GC-APCI-QTOF; MS2; CE: 30 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 5049

CH$NAME: 4-tert-Butylphenol
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₄O
CH$EXACT_MASS: 150.1045
CH$SMILES: CC(C)(C)C1=CC=C(C=C1)O
CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
CH$LINK: CAS 98-54-4
CH$LINK: KEGG C14200
CH$LINK: PUBCHEM CID:7393
CH$LINK: INCHIKEY QHPQWRBYOIRBIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13846663

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.577 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 135.0806
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1039
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$SPLASH: splash10-052r-0900000000-8e361aaba058e6b2f973
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0485 C7H7O+ 1 107.0491 -5.93
  119.0469 C8H7O+ 1 119.0491 -18.49
  120.0582 C8H8O+ 1 120.057 10.57
  135.081 C9H11O+ 1 135.0804 4.14
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  107.0485 432 620
  119.0469 148 212
  120.0582 128 183
  135.081 696 999
//