ACCESSION: MSBNK-Athens_Univ-AU501502
RECORD_TITLE: 2,2`-Methylenebis(6-tert-butyl-p-cresol); 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 5015

CH$NAME: 2,2`-Methylenebis(6-tert-butyl-p-cresol)
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₂₃H₃₂O₂
CH$EXACT_MASS: 340.2402
CH$SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O
CH$IUPAC: InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
CH$LINK: CAS 119-47-1
CH$LINK: PUBCHEM CID:8398
CH$LINK: INCHIKEY KGRVJHAUYBGFFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8092

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 22.747 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 283.2616
MS$FOCUSED_ION: PRECURSOR_M/Z 341.2475
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$SPLASH: splash10-002s-0900000000-4efba1ee6d8bf8e27fbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0707 C4H9+ 1 57.0699 15.15
  123.1178 C9H15+ 1 123.1168 8.13
  129.0913 C7H13O2+ 1 129.091 2.05
  135.1201 C10H15+ 1 135.1168 23.88
  136.1221 C10H16+ 1 136.1247 -18.8
  137.1337 C10H17+ 1 137.1325 9.05
  139.115 C9H15O+ 1 139.1117 23.58
  145.1258 C8H17O2+ 1 145.1223 24.16
  149.136 C11H17+ 1 149.1325 23.81
  154.1327 C10H18O+ 1 154.1352 -16.11
  157.1255 C9H17O2+ 1 157.1223 20.45
  163.1519 C12H19+ 1 163.1481 23.02
  171.141 C10H19O2+ 1 171.138 17.97
  177.1677 C13H21+ 1 177.1638 22.3
  187.1715 C11H23O2+ 1 187.1693 12.22
  237.2264 C16H29O+ 1 237.2213 21.54
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0707 100 454
  123.1178 108 490
  129.0913 148 672
  135.1201 132 599
  136.1221 108 490
  137.1337 108 490
  139.115 108 490
  145.1258 104 472
  149.136 220 999
  154.1327 120 544
  157.1255 184 835
  163.1519 136 617
  171.141 108 490
  177.1677 208 944
  187.1715 136 617
  237.2264 100 454
//