MassBank Record: EA067356



 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA067356
RECORD_TITLE: 4-Trifluoromethylphenol; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 673

CH$NAME: 4-Trifluoromethylphenol CH$NAME: 4-(trifluoromethyl)phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5F3O CH$EXACT_MASS: 162.0292 CH$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$LINK: PUBCHEM CID:67874 CH$LINK: INCHIKEY BAYGVMXZJBFEMB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 61191
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 161.0225 MS$FOCUSED_ION: PRECURSOR_M/Z 161.022 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03k9-0900000000-14fe650cfca3e3d760a5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0082 C6H- 1 73.0084 -1.83 93.0142 C6H2F- 1 93.0146 -3.89 121.0094 C7H2FO- 1 121.0095 -0.96 139.02 C7H4FO2- 1 139.0201 -0.3 141.0157 C7H3F2O- 1 141.0157 -0.25 161.0225 C7H4F3O- 1 161.022 3.34 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 73.0082 26052 93 93.0142 17230.6 61 121.0094 226668.2 809 139.02 15557.1 55 141.0157 102399.3 365 161.0225 279823.2 999 //