ACCESSION: MSBNK-Athens_Univ-AU235060
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.421 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$SPLASH: splash10-0w39-0930000000-261bea5e67cd703f89d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.9983 C7NO- 3 113.9985 -2.02
  118.011 C4H2F2NO- 3 118.011 -0.04
  126.0154 C6H2F2N- 4 126.0161 -5.37
  127.0189 C9H3O- 3 127.0189 -0.22
  134.0046 C10N- 4 134.0036 7.65
  135.0094 C9[13]CN- 1 135.0064 22.33
  136.0171 C7H3FNO- 4 136.0204 -24.15
  136.0238 C7H3FNO- 4 136.0204 24.83
  138.0148 C7H2F2N- 4 138.0161 -9.54
  138.9987 C10F- 4 138.999 -1.98
  140.0332 C4H5F3NO- 3 140.0329 2.34
  143.0111 C7H2F3- 2 143.0114 -2.21
  144.0121 C6[13]CH2F3- 1 144.0142 -14.45
  146.005 C8HFNO- 4 146.0048 1.83
  146.0209 C3H5F3O3- 4 146.0196 9.02
  154.0103 C10HFN- 4 154.0099 2.91
  155.0166 C7H3F2NO- 5 155.0188 -14.48
  156.0241 C6[13]CH3F2NO- 1 156.0216 15.95
  159.0291 C7H4F3N- 5 159.0301 -6.77
  160.0376 C7H5F3N- 5 160.038 -2.07
  161.0405 C6[13]CH5F3N- 1 161.0408 -1.54
  161.9989 C11NO- 3 161.9985 2.36
  163.0017 C10[13]CNO- 1 163.0013 2.28
  165.013 C4H3F2N2O3- 5 165.0117 7.45
  166.0112 C8H2F2NO- 4 166.011 1.11
  171.0107 C10H2FNO- 4 171.0126 -10.77
  174.0204 C9H4NO3- 5 174.0197 4.02
  175.0235 C10H3F2N- 5 175.0239 -2.13
  176.0091 C10H2F2O- 2 176.0079 6.49
  177.013 C9[13]CH2F2O- 1 177.0107 12.75
  182.0053 C8H2F2NO2- 5 182.0059 -3.08
  183.0084 C7[13]CH2F2NO2- 1 183.0087 -1.67
  185.0592 C10H8F3- 2 185.0584 4.5
  186.0165 C11H3FO2- 5 186.0123 22.58
  187.0202 C11H4FO2- 3 187.0201 0.44
  188.0177 C9[13]C2H3FO2- 1 188.0184 -4.06
  190.0123 C7H3F3NO2- 2 190.0121 1
  191.0186 C10H3F2NO- 3 191.0188 -1.01
  202.012 C11H2F2NO- 3 202.011 5.11
  203.0136 C10[13]CH2F2NO- 1 203.0138 -1.02
  204.0216 C9[13]C2H2F2NO- 1 204.0172 21.62
  205.0223 C10H4FNO3- 3 205.0181 20.44
  206.0068 C7H3F3NO3- 3 206.0071 -0.98
  206.0211 C9[13]CH4FNO3- 1 206.0209 1.07
  213.0389 C10H6F3NO- 2 213.0407 -8.4
  214.0492 C10H7F3NO- 2 214.0485 3.07
  229.0311 C10H6F3NO2- 1 229.0356 -19.51
  229.072 C11H10F3NO- 1 229.072 -0.05
  230.0049 C9H3F3NO3- 1 230.0071 -9.38
  244.0209 C10H5F3NO3- 1 244.0227 -7.26
  259.0357 C10H6F3N2O3- 1 259.0336 7.92
  260.0413 C10H7F3N2O3- 1 260.0414 -0.64
  275.0659 C11H10F3N2O3- 1 275.0649 3.59
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  113.9983 692 12
  118.011 752 13
  126.0154 4544 82
  127.0189 568 10
  134.0046 6260 113
  135.0094 964 17
  136.0171 320 5
  136.0238 460 8
  138.0148 864 15
  138.9987 440 8
  140.0332 784 14
  143.0111 3888 70
  144.0121 324 5
  146.005 504 9
  146.0209 1064 19
  154.0103 9500 172
  155.0166 2324 42
  156.0241 304 5
  159.0291 4444 80
  160.0376 53760 978
  161.0405 3936 71
  161.9989 7400 134
  163.0017 772 14
  165.013 496 9
  166.0112 2440 44
  171.0107 300 5
  174.0204 576 10
  175.0235 7348 133
  176.0091 1708 31
  177.013 304 5
  182.0053 47504 864
  183.0084 5036 91
  185.0592 820 14
  186.0165 41624 757
  187.0202 3756 68
  188.0177 316 5
  190.0123 652 11
  191.0186 556 10
  202.012 54908 999
  203.0136 5392 98
  204.0216 648 11
  205.0223 13164 239
  206.0068 1640 29
  206.0211 1552 28
  213.0389 520 9
  214.0492 508 9
  229.0311 608 11
  229.072 1288 23
  230.0049 640 11
  244.0209 352 6
  259.0357 1808 32
  260.0413 360 6
  275.0659 1140 20
//