ACCESSION: MSBNK-EPA-ENTACT_AGILENT000500
RECORD_TITLE: 3-(Trifluoromethyl)benzoic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-(Trifluoromethyl)benzoic acid
CH$NAME: DTXSID2041460
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₅F₃O₂
CH$EXACT_MASS: 190.0241640041
CH$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 454-92-2
CH$LINK: INCHIKEY FQXQBFUUVCDIRK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9963

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 189.0168875524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0551-9600000000-fd6130a0d10e90360dcb
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  49.008374 11.483735 114
  54.998952 1.249571 12
  68.995758 49.243741 491
  75.00518 3.439858 34
  75.006323 2.613183 26
  75.024024 55.730042 556
  84.000549 2.113989 21
  85.008374 100 999
  105.014602 88.940457 888
  125.02083 19.890677 198
  145.027058 44.394765 443
//