ACCESSION: MSBNK-Eawag-EQ01103004
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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.898 min
MS$FOCUSED_ION: BASE_PEAK 478.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 478.0955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 434274631.69
MS$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$SPLASH: splash10-03di-0900000000-d84a0e0d91ff845b8b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0162 C7H3FO+ 2 122.0162 -0.1
  136.0559 C8H7FN+ 3 136.0557 1.44
  154.0062 C5H5F3S+ 3 154.0059 2.38
  156.0279 C7H7FNS+ 2 156.0278 1.07
  162.0351 C9H5FNO+ 3 162.035 0.97
  190.0666 C11H9FNO+ 4 190.0663 1.53
  193.0774 C10H10FN2O+ 4 193.0772 1.16
  229.9996 C13H4F2S+ 5 229.9996 -0.31
  237.0385 C15H5F2N+ 6 237.0385 0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  122.0162 1369330.5 39
  136.0559 5080852 148
  154.0062 1178698.6 34
  156.0279 7787043 227
  162.0351 34245408 999
  190.0666 2149992.5 62
  193.0774 12177104 355
  229.9996 2809518.8 81
  237.0385 1483771.5 43
//
