ACCESSION: MSBNK-Athens_Univ-AU235004
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.160 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 277.078
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0920000000-e85ba073e2d36ce7b540
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0145 C5H2FN2O+ 3 125.0146 -0.86
  139.053 C11H7+ 4 139.0542 -8.92
  163.0529 C5H8FN2O3+ 4 163.0513 9.82
  164.0608 C5H9FN2O3+ 4 164.0592 9.74
  165.0692 C10H10FO+ 4 165.071 -11.26
  166.0723 C9[13]CH10FO+ 1 166.0749 -15.87
  168.0558 C9H9FO2+ 3 168.0581 -13.77
  199.0301 C11H4FN2O+ 4 199.0302 -0.46
  200.0335 C10[13]CH4FN2O+ 1 200.0341 -3.3
  201.0274 C8H4F3N2O+ 4 201.027 1.78
  215.0849 C9H12FN2O3+ 1 215.0826 10.52
  216.0881 C10H11F3N2+ 2 216.0869 5.44
  226.077 C10H11FN2O3+ 1 226.0748 9.8
  227.0828 C10H12FN2O3+ 2 227.0826 0.66
  239.0852 C11H12FN2O3+ 1 239.0826 10.65
  249.0459 C9H8F3N2O3+ 1 249.0482 -8.91
  262.0535 C10H9F3N2O3+ 1 262.056 -9.57
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  125.0145 19136 7
  139.053 23624 9
  163.0529 41684 17
  164.0608 100628 41
  165.0692 2430684 999
  166.0723 283252 116
  168.0558 15552 6
  199.0301 486608 199
  200.0335 57252 23
  201.0274 112732 46
  215.0849 93868 38
  216.0881 15552 6
  226.077 127828 52
  227.0828 39492 16
  239.0852 415984 170
  249.0459 13624 5
  262.0535 24124 9
//