ACCESSION: MSBNK-Athens_Univ-AU235005
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.194 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$FOCUSED_ION: BASE_PEAK 277.0781
MS$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$SPLASH: splash10-014i-0940000000-83d3aa76dc73e5514de2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 4 115.0542 -3.11
  125.0145 C5H2FN2O+ 3 125.0146 -0.9
  139.0532 C11H7+ 5 139.0542 -7.15
  163.0531 C5H8FN2O3+ 4 163.0513 10.87
  164.0608 C5H9FN2O3+ 4 164.0592 9.93
  165.0689 C8H9N2O2+ 4 165.0659 18.53
  166.0723 C7[13]CH9N2O2+ 1 166.0698 15.21
  168.0559 C9H9FO2+ 3 168.0581 -12.9
  196.0508 C11H7F3+ 2 196.0494 6.91
  199.0302 C11H4FN2O+ 4 199.0302 0.09
  200.0334 C10[13]CH4FN2O+ 1 200.0341 -3.6
  201.0274 C8H4F3N2O+ 4 201.027 1.71
  202.0768 C8H11FN2O3+ 3 202.0748 9.84
  213.0691 C9H10FN2O3+ 3 213.067 10.09
  215.0848 C9H12FN2O3+ 1 215.0826 10.02
  216.088 C10H11F3N2+ 2 216.0869 5.11
  226.0773 C10H11FN2O3+ 1 226.0748 10.75
  227.0819 C10H12FN2O3+ 3 227.0826 -3.44
  239.0852 C11H12FN2O3+ 1 239.0826 10.8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  115.0539 16540 9
  125.0145 8424 5
  139.0532 48780 28
  163.0531 119036 70
  164.0608 241084 143
  165.0689 1682536 999
  166.0723 162324 96
  168.0559 33356 19
  196.0508 17684 10
  199.0302 236348 140
  200.0334 31288 18
  201.0274 66324 39
  202.0768 23480 13
  213.0691 11744 6
  215.0848 101004 59
  216.088 17972 10
  226.0773 169524 100
  227.0819 36220 21
  239.0852 778052 461
//