ACCESSION: MSBNK-Athens_Univ-AU229701
RECORD_TITLE: 2,6-di-tert-Butylphenol; 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 2297

CH$NAME: 2,6-di-tert-Butylphenol
CH$NAME: 2,6-ditert-butylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂O
CH$EXACT_MASS: 206.1670653
CH$SMILES: CC(C)(C)C1=CC=CC(=C1O)C(C)(C)C
CH$IUPAC: InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
CH$LINK: CAS 128-39-2
CH$LINK: CHEBI 131421
CH$LINK: PUBCHEM CID:31405
CH$LINK: INCHIKEY DKCPKDPYUFEZCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29135
CH$LINK: COMPTOX DTXSID6027052

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 10.763 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$FOCUSED_ION: BASE_PEAK 223.0628
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1743
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$SPLASH: splash10-0a4i-0390000000-f9b32773b0d99aacf6eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.1637 C14H21+ 1 189.1638 -0.65
  207.1735 C14H23O+ 1 207.1743 -4.25
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  189.1637 540 333
  207.1735 1620 999
//