ACCESSION: MSBNK-Eawag-EQ00280907
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00b9-9400000000-947e106b386c59f02445
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.33
  51.0229 C4H3+ 1 51.0229 -0.23
  53.0022 C3HO+ 1 53.0022 0.19
  63.0229 C5H3+ 1 63.0229 -0.36
  69.0134 C4H2F+ 1 69.0135 -1.18
  71.0291 C4H4F+ 1 71.0292 -0.44
  74.0151 C6H2+ 1 74.0151 -0.31
  75.0229 C6H3+ 1 75.0229 -0.28
  79.0178 C5H3O+ 1 79.0178 -0.75
  83.0291 C5H4F+ 1 83.0292 -0.77
  90.0339 C6H4N+ 1 90.0338 0.55
  95.0292 C6H4F+ 1 95.0292 0.04
  100.0182 C7H2N+ 1 100.0182 0.14
  111.0441 C6H7O2+ 1 111.0441 -0.03
  113.0397 C6H6FO+ 1 113.0397 -0.09
  115.0012 C5H4FS+ 1 115.0012 -0.02
  117.0446 C7H5N2+ 1 117.0447 -0.98
  118.0525 C7H6N2+ 1 118.0525 -0.35
  123.0353 C6H4FN2+ 2 123.0353 -0.03
  140.0306 C7H4F2N+ 2 140.0306 -0.11
  142.9964 F4H3O4+ 2 142.9962 1.14
  148.0194 C8H3FNO+ 3 148.0193 0.48
  148.0307 C12H4+ 3 148.0308 -0.27
  185.052 C8H7F2N2O+ 3 185.0521 -0.4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0152 99030.6 12
  51.0229 224485 27
  53.0022 281501.8 35
  63.0229 319688.1 39
  69.0134 130234.2 16
  71.0291 492103.2 61
  74.0151 1462635.8 181
  75.0229 8030956 999
  79.0178 104087.5 12
  83.0291 111633.2 13
  90.0339 287836.5 35
  95.0292 1307211.8 162
  100.0182 246814.8 30
  111.0441 86081.2 10
  113.0397 2569292.8 319
  115.0012 354439.8 44
  117.0446 98244.6 12
  118.0525 151556.8 18
  123.0353 2659784.5 330
  140.0306 203315.2 25
  142.9964 89801.1 11
  148.0194 125989.7 15
  148.0307 100955.5 12
  185.052 161290.5 20
//
