ACCESSION: MSBNK-Eawag-EQ01103052
RECORD_TITLE: Apalutamide; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4u-0106900000-5cff479e3d12bb1468e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  142.0299 C9H4NO- 2 142.0298 0.63
  170.0612 C11H8NO- 2 170.0611 0.3
  180.0467 C9H7FNO2- 4 180.0466 0.23
  190.0677 C11H9FNO- 4 190.0674 1.76
  266.0546 C12H7F3N3O- 5 266.0547 -0.22
  297.0066 C16H5F2NOS- 6 297.0065 0.36
  371.0221 C17H6F3N4OS- 4 371.022 0.38
  377.1036 C18H13F4N4O- 2 377.1031 1.27
  391.0285 C17H7F4N4OS- 3 391.0282 0.7
  409.0392 C17H9F4N4O2S- 2 409.0388 1.02
  419.06 C19H11F4N4OS- 2 419.0595 1.11
  437.0706 C19H13F4N4O2S- 1 437.0701 1.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  142.0299 56069.1 47
  170.0612 148683 126
  180.0467 141288.3 119
  190.0677 92773.4 78
  266.0546 63929.2 54
  297.0066 88385.1 75
  371.0221 251006.5 213
  377.1036 187892.2 159
  391.0285 1011340.6 858
  409.0392 1176458.6 999
  419.06 82445.7 70
  437.0706 865705.4 735
//
