MassBank Record: AU246004



 2,6-Di-tert-butyl-1,4-benzoquinone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU246004
RECORD_TITLE: 2,6-Di-tert-butyl-1,4-benzoquinone; LC-ESI-QTOF; MS2; CE: 40 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 2460

CH$NAME: 2,6-Di-tert-butyl-1,4-benzoquinone CH$NAME: 2,6-Di-tert-butyl-P-benzoquinone CH$NAME: 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H20O2 CH$EXACT_MASS: 220.1463299 CH$SMILES: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C CH$IUPAC: InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 CH$LINK: CAS 719-22-2 CH$LINK: CHEBI 89187 CH$LINK: PUBCHEM CID:12867 CH$LINK: INCHIKEY RDQSIADLBQFVMY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 12336 CH$LINK: COMPTOX DTXSID7021493
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 11.176 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$FOCUSED_ION: BASE_PEAK 223.0623 MS$FOCUSED_ION: PRECURSOR_M/Z 221.1536 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: splash10-014i-0900000000-d742863aa6db89ec429c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.027 C7H5O2+ 1 121.0284 -11.97 133.0106 C11H+ 1 133.0073 24.71 169.0324 C11H5O2+ 1 169.0284 23.81 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 121.027 468 243 133.0106 488 253 169.0324 1924 999 //