ACCESSION: MSBNK-Eawag-EQ00280906
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2809
CH$NAME: Bicalutamide
CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H14F4N2O4S
CH$EXACT_MASS: 430.0610408
CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
CH$LINK: CAS 90357-06-5
CH$LINK: CHEBI 91617
CH$LINK: PUBCHEM CID:2375
CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2284
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0229-3900000000-6cd67e636c88bcc0c17a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.34
  51.023 C4H3+ 1 51.0229 0.74
  53.0022 C3HO+ 1 53.0022 1.05
  71.0292 C4H4F+ 1 71.0292 0.09
  74.0151 C6H2+ 1 74.0151 0.21
  75.0229 C6H3+ 1 75.0229 -0.18
  79.0179 C5H3O+ 1 79.0178 0.31
  83.0295 C5H4F+ 1 83.0292 3.83
  90.0338 C6H4N+ 1 90.0338 -0.21
  93.0335 C6H5O+ 1 93.0335 0.22
  95.0292 C6H4F+ 1 95.0292 0.12
  99.024 C5H4FO+ 1 99.0241 -0.77
  111.0242 C6H4FO+ 1 111.0241 0.77
  111.0441 C6H7O2+ 1 111.0441 0.65
  113.0397 C6H6FO+ 1 113.0397 -0.16
  115.0012 C5H4FS+ 1 115.0012 0.11
  117.0448 C7H5N2+ 1 117.0447 0.45
  118.0525 C7H6N2+ 1 118.0525 -0.22
  123.0353 C6H4FN2+ 2 123.0353 -0.03
  140.0307 C7H4F2N+ 3 140.0306 0.22
  142.9962 F4H3O4+ 2 142.9962 0.18
  148.0194 C8H3FNO+ 3 148.0193 0.38
  148.0307 C12H4+ 3 148.0308 -0.06
  158.9907 C6H4FO2S+ 2 158.9911 -1.99
  165.0458 C8H6FN2O+ 3 165.0459 -0.17
  167.0415 C8H5F2N2+ 3 167.0415 -0.33
  185.0521 C8H7F2N2O+ 3 185.0521 -0.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  50.0151 179792.7 32
  51.023 433584.6 78
  53.0022 170547.6 30
  71.0292 695770.5 125
  74.0151 331207 59
  75.0229 2705610.8 489
  79.0179 193398.2 34
  83.0295 57057 10
  90.0338 62036.1 11
  93.0335 118292 21
  95.0292 995242.2 180
  99.024 132684.6 24
  111.0242 65077.9 11
  111.0441 194730.6 35
  113.0397 5034917 910
  115.0012 505730.6 91
  117.0448 102156.2 18
  118.0525 313089.3 56
  123.0353 5522364 999
  140.0307 266228.8 48
  142.9962 556243.5 100
  148.0194 132120.5 23
  148.0307 68338.7 12
  158.9907 67791.1 12
  165.0458 295485.7 53
  167.0415 242718.5 43
  185.0521 1348132.5 243
//
