ACCESSION: MSBNK-Eawag-EQ01103054
RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03di-2950000000-55587f03b3350dd2f2da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.29
  67.0188 C4H3O- 1 67.0189 -1.91
  114.035 C8H4N- 2 114.0349 0.63
  134.0413 C8H5FN- 3 134.0412 1.06
  139.0302 C9H3N2- 3 139.0302 0.08
  142.0299 C9H4NO- 2 142.0298 0.09
  162.0363 C9H5FNO- 3 162.0361 1.61
  202.9899 C7H2F3N2S- 4 202.9896 1.16
  211.0239 C13H3F2N- 5 211.0239 -0.12
  212.0079 C13H2F2O- 3 212.0079 -0.3
  227.985 C13H2F2S- 4 227.9851 -0.15
  297.0065 C16H5F2NOS- 6 297.0065 -0.26
  343.0282 C13H7F4N4OS- 6 343.0282 0.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.9757 562326.1 456
  67.0188 26038.6 21
  114.035 1231480.6 999
  134.0413 190514.3 154
  139.0302 87746.7 71
  142.0299 478415.9 388
  162.0363 16622.9 13
  202.9899 118271.4 95
  211.0239 131392.5 106
  212.0079 207346.6 168
  227.985 76317.6 61
  297.0065 600401.8 487
  343.0282 27858.9 22
//
