ACCESSION: MSBNK-Athens_Univ-AU235058
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2350

CH$NAME: Flutamide
CH$NAME: 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁F₃N₂O₃
CH$EXACT_MASS: 276.0721769
CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
CH$LINK: CAS 37209-54-4
CH$LINK: CHEBI 5132
CH$LINK: KEGG C07653
CH$LINK: PUBCHEM CID:3397
CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3280
CH$LINK: COMPTOX DTXSID7032004

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 9.448 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 275.0652
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0649
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$SPLASH: splash10-004i-0090000000-34136c833ece5b6c3e01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  160.0379 C7H5F3N- 5 160.038 -0.41
  175.0246 C7H4F3NO- 4 175.025 -2.3
  182.0058 C8H2F2NO2- 4 182.0059 -0.46
  186.0173 C8H3F3NO- 4 186.0172 0.5
  202.0128 C8H3F3NO2- 2 202.0121 3.34
  203.0159 C7[13]CH3F3NO2- 1 203.0149 4.79
  205.0232 C10H3F2N2O- 2 205.0219 6.53
  206.0064 C10H2F2NO2- 3 206.0059 2.2
  206.0242 C9[13]CH3F2N2O- 1 206.0247 -2.5
  229.0711 C11H10F3NO- 1 229.072 -4.1
  232.0096 C8H3F3N2O3- 2 232.0101 -2.42
  275.0651 C11H10F3N2O3- 1 275.0649 0.76
  276.0677 C10[13]CH10F3N2O3- 1 276.0677 0.05
  277.0689 C9[13]C2H10F3N2O3- 1 277.0711 -7.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  160.0379 11204 15
  175.0246 3856 5
  182.0058 12048 16
  186.0173 8104 10
  202.0128 293860 394
  203.0159 20780 27
  205.0232 132256 177
  206.0064 7924 10
  206.0242 9248 12
  229.0711 14120 18
  232.0096 18416 24
  275.0651 744152 999
  276.0677 84632 113
  277.0689 7164 9
//