ACCESSION: MSBNK-LCSB-LU053155
RECORD_TITLE: 3-(Trifluoromethyl)benzoic acid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 4463
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4461
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 21568854.67383
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$SPLASH: splash10-0002-0900000000-907548f5c6dd23095dd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.67
  75.024 C6H3- 1 75.024 0.06
  85.0084 C7H- 2 85.0084 0.63
  105.0146 C7H2F- 2 105.0146 -0.01
  121.0095 C7H2FO- 2 121.0095 -0.26
  125.0208 C7H3F2- 2 125.0208 0.16
  145.0271 C7H4F3- 1 145.0271 0.14
  161.0221 C7H4F3O- 1 161.022 0.64
  189.0168 C8H4F3O2- 1 189.0169 -0.41
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9958 9670 6
  75.024 8110.5 5
  85.0084 11092.4 6
  105.0146 57376 35
  121.0095 5377.1 3
  125.0208 58416.3 36
  145.0271 1595452.6 999
  161.0221 10540.8 6
  189.0168 74578.1 46
//