ACCESSION: MSBNK-Athens_Univ-AU245401
RECORD_TITLE: Dibutylhydroxytoluene; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2454

CH$NAME: Dibutylhydroxytoluene
CH$NAME: 2,6-Di-tert-butyl-4-methylphenol
CH$NAME: 2,6-ditert-butyl-4-methylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄O
CH$EXACT_MASS: 220.1827154
CH$SMILES: CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
CH$IUPAC: InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
CH$LINK: CAS 128-37-0
CH$LINK: CHEBI 34247
CH$LINK: KEGG D02413
CH$LINK: PUBCHEM CID:31404
CH$LINK: INCHIKEY NLZUEZXRPGMBCV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13835296
CH$LINK: COMPTOX DTXSID2020216

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.165 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 223.0627
MS$FOCUSED_ION: PRECURSOR_M/Z 221.19
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0920000000-05e50a2a2ff373457054
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0949 C11H13O+ 1 161.0961 -7.54
  219.1723 C15H23O+ 1 219.1743 -9.32
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  161.0949 2352 999
  219.1723 728 309
//