ACCESSION: MSBNK-Athens_Univ-AU504506
RECORD_TITLE: 2,2`-Methylenebis(6-tert-butyl-1,4-ethylphenol); GC-APCI-QTOF; MS2; CE: 10 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 5045

CH$NAME: 2,2`-Methylenebis(6-tert-butyl-1,4-ethylphenol)
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₂₅H₃₆O₂
CH$EXACT_MASS: 368.2715
CH$SMILES: CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O
CH$IUPAC: InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3
CH$LINK: CAS 88-24-4
CH$LINK: PUBCHEM CID:6928
CH$LINK: INCHIKEY GPNYZBKIGXGYNU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6662

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 24.322 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 368.2716
MS$FOCUSED_ION: PRECURSOR_M/Z 368.271
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$SPLASH: splash10-014i-0209000000-023424ee5c4e009c0e2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.113 C11H15O+ 1 163.1117 7.98
  178.1382 C12H18O+ 1 178.1352 16.94
  179.1435 C12H19O+ 1 179.143 2.82
  191.1453 C13H19O+ 1 191.143 12
  192.1487 C13H20O+ 1 192.1509 -11.05
  312.2107 C21H28O2+ 1 312.2084 7.49
  313.2191 C21H29O2+ 1 313.2162 9.15
  366.2643 C25H34O2+ 1 366.2553 24.6
  367.2619 C25H35O2+ 1 367.2632 -3.56
  368.2715 C25H36O2+ 1 368.271 1.31
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  163.113 108 21
  178.1382 448 87
  179.1435 164 32
  191.1453 756 147
  192.1487 112 21
  312.2107 888 173
  313.2191 208 40
  366.2643 208 40
  367.2619 288 56
  368.2715 5108 999
//