MassBank Record: AU200951

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4-Trifluoromethylphenol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
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ACCESSION: AU200951
RECORD_TITLE: 4-Trifluoromethylphenol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2016.02.27
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2009

CH$NAME: 4-Trifluoromethylphenol CH$NAME: 4-(trifluoromethyl)phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5F3O CH$EXACT_MASS: 162.0292494 CH$SMILES: Oc1ccc(C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H CH$LINK: CAS 402-45-9 CH$LINK: CHEBI 42578 CH$LINK: PUBCHEM CID:67874 CH$LINK: INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 61191 CH$LINK: COMPTOX DTXSID2075392
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.161 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 161.0239 MS$FOCUSED_ION: PRECURSOR_M/Z 161.022 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0900000000-7cfe3e4d071b8df012cc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 141.0167 C7H3F2O- 1 141.0157 7 161.0238 C7H4F3O- 1 161.022 11.33 162.0274 C6[13]CH4F3O- 1 162.0248 16.39 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 141.0167 616 16 161.0238 38176 999 162.0274 1780 46 //