ACCESSION: MSBNK-EPA-ENTACT_AGILENT000799
RECORD_TITLE: 4-{2-Oxo-2-[3-(trifluoromethyl)phenyl]ethyl}benzonitrile; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-000i-0290000000-e20896097c8d070684e3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.003288 2.297393 22
  142.029837 35.217906 351
  145.027058 7.552197 75
  226.047379 3.465421 34
  228.045487 3.367439 33
  240.063029 1.615167 16
  246.053607 12.349717 123
  248.051716 2.979342 29
  258.053607 2.568304 25
  267.050119 1.770025 17
  268.057944 3.547521 35
  270.053607 10.183148 101
  273.040697 21.317263 212
  286.048522 7.506608 74
  287.056347 1.193848 11
  288.064172 99.999997 999
//