ACCESSION: MSBNK-EPA-ENTACT_AGILENT000499
RECORD_TITLE: 3-(Trifluoromethyl)benzoic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0002-0900000000-06e23dfbd6743ec609b5
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
145.027058 99.999999 999
189.016888 46.730791 466
//