MassBank Record: LU053156

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3-(Trifluoromethyl)benzoic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU053156
RECORD_TITLE: 3-(Trifluoromethyl)benzoic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 531
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4456
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4452

CH$NAME: 3-(Trifluoromethyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H5F3O2
CH$EXACT_MASS: 190.0242
CH$SMILES: OC(=O)C1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
CH$LINK: CAS 351-35-9
CH$LINK: CHEBI 60695
CH$LINK: PUBCHEM CID:9963
CH$LINK: INCHIKEY FQXQBFUUVCDIRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9569

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.760 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 307.0395
MS$FOCUSED_ION: PRECURSOR_M/Z 189.0169
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19762564.50586
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 2.99.2

PK$SPLASH: splash10-0002-1900000000-5d26ac46e39e6f784a14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.23
  75.0241 C6H3- 2 75.024 0.57
  85.0084 C7H- 2 85.0084 0.81
  105.0146 C7H2F- 2 105.0146 -0.01
  121.0094 C7H2FO- 2 121.0095 -0.96
  125.0208 C7H3F2- 2 125.0208 -0.03
  145.0271 C7H4F3- 1 145.0271 0.25
  161.0218 C7H4F3O- 1 161.022 -0.97
  189.0168 C8H4F3O2- 1 189.0169 -0.49
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9958 27414.4 78
  75.0241 24490.7 70
  85.0084 36119 103
  105.0146 103743.1 297
  121.0094 4920 14
  125.0208 47218 135
  145.0271 348401.4 999
  161.0218 3547.4 10
  189.0168 15073.5 43
//