ACCESSION: MSBNK-Athens_Univ-AU233758
RECORD_TITLE: 2-Trifluoromethyl-benzenesulfonamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2337

CH$NAME: 2-Trifluoromethyl-benzenesulfonamide
CH$NAME: 2-(trifluoromethyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆F₃NO₂S
CH$EXACT_MASS: 225.0071341
CH$SMILES: NS(=O)(=O)C1=C(C=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C7H6F3NO2S/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-4H,(H2,11,12,13)
CH$LINK: CAS 1869-24-5
CH$LINK: PUBCHEM CID:2778018
CH$LINK: INCHIKEY AFFPZJFLSDVZBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2058284
CH$LINK: COMPTOX DTXSID80380751

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.986 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 168.9695
MS$FOCUSED_ION: PRECURSOR_M/Z 223.9999
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-03k9-0920000000-731828ef145bde6c29af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0299 CH5F3NO2- 1 120.0278 17.43
  140.0321 C7H4F2N- 2 140.0317 2.6
  145.0264 C7H4F3- 1 145.0271 -4.86
  160.0374 C7H5F3N- 1 160.038 -3.47
  224.0023 C7H5F3NO2S- 1 223.9999 10.68
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  120.0299 372 108
  140.0321 860 251
  145.0264 1036 302
  160.0374 3420 999
  224.0023 1516 442
//