ACCESSION: MSBNK-Athens_Univ-AU504202
RECORD_TITLE: 2,6-Di-tert-butyl-1,4-benzoquinone; GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 12.114 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2622
MS$FOCUSED_ION: PRECURSOR_M/Z 221.1536
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$SPLASH: splash10-002r-0900000000-66399b2800787526f69f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0802 C9H11O+ 1 135.0804 -1.99
  135.1189 C10H15+ 1 135.1168 15.15
  136.086 C9H12O+ 1 136.0883 -16.31
  137.0983 C9H13O+ 1 137.0961 16.09
  149.1324 C11H17+ 1 149.1325 -0.29
  177.1312 C12H17O+ 1 177.1274 21.57
  178.1326 C12H18O+ 1 178.1352 -14.51
  193.159 C13H21O+ 1 193.1587 1.8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  135.0802 120 516
  135.1189 140 602
  136.086 104 447
  137.0983 128 551
  149.1324 152 654
  177.1312 232 999
  178.1326 128 551
  193.159 124 533
//