ACCESSION: MSBNK-Athens_Univ-AU504207
RECORD_TITLE: 2,6-Di-tert-butyl-1,4-benzoquinone; 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 5042

CH$NAME: 2,6-Di-tert-butyl-1,4-benzoquinone
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₄H₂₀O₂
CH$EXACT_MASS: 220.1463
CH$SMILES: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
CH$IUPAC: InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
CH$LINK: CAS 719-22-2
CH$LINK: PUBCHEM CID:12867
CH$LINK: INCHIKEY RDQSIADLBQFVMY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12336

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 6.810 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 163.0813
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1458
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$SPLASH: splash10-004i-0900000000-06767504b701ee9981e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
176.0795 C11H12O2+ 1 176.0832 -20.67
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
176.0795 172 999
//