ACCESSION: MSBNK-Eawag-EQ01103053
RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11030
CH$NAME: Apalutamide
CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
CH$NAME: 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxidanylidene-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoranyl-N-methyl-benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H15F4N5O2S
CH$EXACT_MASS: 477.0882586
CH$SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F
CH$IUPAC: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
CH$LINK: CAS 956104-40-8
CH$LINK: PUBCHEM CID:24872560
CH$LINK: INCHIKEY HJBWBFZLDZWPHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28424131
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-505
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.921 min
MS$FOCUSED_ION: BASE_PEAK 522.0874
MS$FOCUSED_ION: PRECURSOR_M/Z 476.081
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10089784.84
MS$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$SPLASH: splash10-06xw-1975100000-5cad6171b8da1b682cf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.55
  114.035 C8H4N- 2 114.0349 0.49
  134.0413 C8H5FN- 3 134.0412 1.18
  142.0298 C9H4NO- 2 142.0298 -0.01
  162.0362 C9H5FNO- 2 162.0361 0.57
  170.0612 C11H8NO- 2 170.0611 0.48
  186.0286 C12H4F2- 3 186.0287 -0.34
  202.9898 C7H2F3N2S- 4 202.9896 0.71
  227.9847 C8HF3N3S- 3 227.9849 -0.88
  238.0234 C10H3F3N3O- 4 238.0234 0.33
  297.0065 C16H5F2NOS- 6 297.0065 -0.26
  371.022 C17H6F3N4OS- 4 371.022 0.14
  391.0282 C17H7F4N4OS- 3 391.0282 0.08
  409.0391 C17H9F4N4O2S- 2 409.0388 0.72
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.9757 175868.2 203
  114.035 660588.5 765
  134.0413 185785.6 215
  142.0298 401529.2 465
  162.0362 72081 83
  170.0612 118065 136
  186.0286 40881 47
  202.9898 128604.4 149
  227.9847 72332.3 83
  238.0234 249978.5 289
  297.0065 861775.8 999
  371.022 595929.3 690
  391.0282 245577.6 284
  409.0391 300329.5 348
//
