ACCESSION: MSBNK-Athens_Univ-AU503610
RECORD_TITLE: 2,4-Di-tert-butyl-phenol; GC-APCI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.511 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 206.1669
MS$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$SPLASH: splash10-01sj-0900000000-7fbf1c84fa169b2feb10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0706 C4H9+ 1 57.0699 12.88
  79.0551 C6H7+ 1 79.0542 11.23
  91.0534 C7H7+ 1 91.0542 -8.89
  115.0546 C9H7+ 1 115.0542 3.1
  116.0625 C9H8+ 1 116.0621 3.65
  117.0702 C9H9+ 1 117.0699 3.09
  119.0484 C8H7O+ 1 119.0491 -6.08
  119.0846 C9H11+ 1 119.0855 -7.68
  120.0599 C8H8O+ 1 120.057 24.53
  121.0657 C8H9O+ 1 121.0648 7.44
  128.0627 C10H8+ 1 128.0621 4.71
  129.0685 C10H9+ 1 129.0699 -10.82
  130.0745 C10H10+ 1 130.0777 -24.72
  131.0499 C9H7O+ 1 131.0491 6.06
  131.0851 C10H11+ 1 131.0855 -3.49
  132.0577 C9H8O+ 1 132.057 5.38
  133.0649 C9H9O+ 1 133.0648 0.79
  133.1033 C10H13+ 1 133.1012 16.05
  135.0792 C9H11O+ 1 135.0804 -9.29
  141.0722 C11H9+ 1 141.0699 16.82
  142.0782 C11H10+ 1 142.0777 3.44
  143.0882 C11H11+ 1 143.0855 18.83
  145.0675 C10H9O+ 1 145.0648 18.88
  146.0747 C10H10O+ 1 146.0726 14.52
  147.0827 C10H11O+ 1 147.0804 15.16
  148.0898 C10H12O+ 1 148.0883 10.23
  160.0912 C11H12O+ 1 160.0883 18.59
  161.0991 C11H13O+ 1 161.0961 18.71
  162.1005 C11H14O+ 1 162.1039 -20.88
  163.1138 C11H15O+ 1 163.1117 12.5
  175.113 C12H15O+ 1 175.1117 7.39
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.0706 328 207
  79.0551 120 75
  91.0534 164 103
  115.0546 508 321
  116.0625 152 96
  117.0702 276 174
  119.0484 176 111
  119.0846 256 161
  120.0599 156 98
  121.0657 344 217
  128.0627 1152 728
  129.0685 348 220
  130.0745 108 68
  131.0499 244 154
  131.0851 280 177
  132.0577 192 121
  133.0649 1580 999
  133.1033 188 118
  135.0792 152 96
  141.0722 348 220
  142.0782 124 78
  143.0882 288 182
  145.0675 224 141
  146.0747 224 141
  147.0827 712 450
  148.0898 300 189
  160.0912 128 80
  161.0991 1072 677
  162.1005 136 85
  163.1138 156 98
  175.113 148 93
//