ACCESSION: MSBNK-EPA-ENTACT_AGILENT000800
RECORD_TITLE: 4-{2-Oxo-2-[3-(trifluoromethyl)phenyl]ethyl}benzonitrile; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-{2-Oxo-2-[3-(trifluoromethyl)phenyl]ethyl}benzonitrile
CH$NAME: DTXSID3044835
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₀F₃NO
CH$EXACT_MASS: 289.0714485487
CH$SMILES: N#CC1C=CC(CC(=O)C2C=C(C=CC=2)C(F)(F)F)=CC=1
CH$IUPAC: InChI=1S/C16H10F3NO/c17-16(18,19)14-3-1-2-13(9-14)15(21)8-11-4-6-12(10-20)7-5-11/h1-7,9H,8H2
CH$LINK: CAS 146653-56-7
CH$LINK: INCHIKEY CMHGFDOROXXOOB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11437710

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$FOCUSED_ION: PRECURSOR_M/Z 288.064172097
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0090000000-9a8e0b540651a2e2a274
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  142.029837 1.217037 12
  273.040697 1.442018 14
  288.064172 99.999997 999
//