ACCESSION: MSBNK-Athens_Univ-AU235059
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.423 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 275.0653
MS$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$SPLASH: splash10-0udi-0390000000-fea70833028bcaf9c203
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0164 C6H2F2N- 3 126.0161 2.64
  134.0045 C7HFNO- 4 134.0048 -1.82
  154.0106 C7H2F2NO- 4 154.011 -2.26
  155.0176 C10H2FN- 5 155.0177 -0.32
  159.0308 C7H4F3N- 4 159.0301 4.26
  160.0381 C7H5F3N- 5 160.038 0.75
  161.041 C6[13]CH5F3N- 1 161.0408 1.73
  162 C8HFNO2- 4 161.9997 2.12
  171.0126 C10H2FNO- 4 171.0126 -0.2
  174.0168 C7H3F3NO- 4 174.0172 -2.33
  175.0247 C7H4F3NO- 4 175.025 -1.77
  176.0098 C7H3F3O2- 2 176.0091 4.04
  182.006 C8H2F2NO2- 4 182.0059 0.68
  183.0089 C7[13]CH2F2NO2- 1 183.0087 0.75
  186.0171 C8H3F3NO- 4 186.0172 -0.7
  187.0196 C7[13]CH3F3NO- 1 187.02 -2.21
  190.0129 C7H3F3NO2- 2 190.0121 4.24
  191.0213 C7H4F3NO2- 2 191.02 7.06
  202.0126 C11H2F2NO- 2 202.011 7.78
  203.0151 C10[13]CH2F2NO- 1 203.0138 6.46
  204.0167 C9[13]C2H2F2NO- 1 204.0172 -2.39
  205.023 C10H3F2N2O- 3 205.0219 5.17
  206.0063 C10H2F2NO2- 3 206.0059 1.96
  206.0237 C9[13]CH3F2N2O- 1 206.0247 -4.7
  229.0709 C11H10F3NO- 1 229.072 -4.76
  230.0768 C10[13]CH10F3NO- 1 230.0748 8.79
  232.0093 C11H2F2N2O2- 2 232.009 1.36
  259.0325 C10H6F3N2O3- 1 259.0336 -4.44
  275.0644 C11H10F3N2O3- 1 275.0649 -1.99
  276.0668 C10[13]CH10F3N2O3- 1 276.0677 -3.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  126.0164 2288 7
  134.0045 3164 10
  154.0106 8248 27
  155.0176 2736 9
  159.0308 3100 10
  160.0381 61984 207
  161.041 4932 16
  162 4628 15
  171.0126 1528 5
  174.0168 2072 6
  175.0247 12408 41
  176.0098 2208 7
  182.006 56336 188
  183.0089 4560 15
  186.0171 42664 142
  187.0196 3820 12
  190.0129 4100 13
  191.0213 2820 9
  202.0126 299032 999
  203.0151 22716 75
  204.0167 2260 7
  205.023 87964 293
  206.0063 6872 22
  206.0237 6748 22
  229.0709 12804 42
  230.0768 1636 5
  232.0093 3968 13
  259.0325 3128 10
  275.0644 53068 177
  276.0668 6880 22
//