ACCESSION: MSBNK-EPA-ENTACT_AGILENT000801
RECORD_TITLE: 4-{2-Oxo-2-[3-(trifluoromethyl)phenyl]ethyl}benzonitrile; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-0910000000-489a7c9a3a65306514a6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.003288 1.360842 13
  114.034923 20.974451 209
  142.029837 100.000001 999
  145.027058 18.025171 180
  200.050573 2.88119 28
  206.041151 2.637853 26
  218.042294 1.322177 13
  226.047379 3.026816 30
  228.045487 1.457862 14
  258.053607 1.120825 11
  267.050119 1.0342 10
  286.048522 2.464714 24
//