ACCESSION: MSBNK-Athens_Univ-AU200952
RECORD_TITLE: 4-Trifluoromethylphenol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.187 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 161.0246
MS$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$SPLASH: splash10-03di-0900000000-d3e7706036b9963ac162
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0113 C7H2FO- 1 121.0095 15.04
  141.0184 C7H3F2O- 1 141.0157 18.96
  161.0246 C7H4F3O- 1 161.022 16.11
  162.0282 C6[13]CH4F3O- 1 162.0248 21.21
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  121.0113 1180 190
  141.0184 1384 223
  161.0246 6180 999
  162.0282 388 62
//