ACCESSION: MSBNK-EPA-ENTACT_AGILENT000872
RECORD_TITLE: 3-(Trifluoromethyl)phenol; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-(Trifluoromethyl)phenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅F₃O
CH$EXACT_MASS: 162.0292493818
CH$SMILES: OC1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
CH$LINK: CAS 98-17-9
CH$LINK: INCHIKEY UGEJOEBBMPOJMT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7376

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$FOCUSED_ION: PRECURSOR_M/Z 161.0219729301
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-9000000000-e49617972f48c7c0bf6a
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  42.998952 1.885822 18
  49.008374 1.236264 12
  65.003288 1.396112 13
  68.995758 2.844258 28
  70.993866 1.277269 12
  72.000549 1.398072 13
  73.008374 99.999997 999
  93.014602 9.21102 92
  101.003288 2.41789 24
  121.009516 6.0917 60
//