ACCESSION: MSBNK-Eawag-EQ01103003
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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.898 min
MS$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$SPLASH: splash10-03dl-0910100000-c4da3b49ac356d11f1f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.83
  109.0449 C7H6F+ 2 109.0448 0.49
  136.0558 C8H7FN+ 3 136.0557 0.77
  156.0279 C7H7FNS+ 2 156.0278 0.78
  162.0351 C9H5FNO+ 2 162.035 0.79
  164.0871 C10H11FN+ 4 164.087 0.5
  184.0229 C8H7FNOS+ 3 184.0227 1.18
  190.0664 C11H9FNO+ 3 190.0663 0.48
  193.0773 C10H10FN2O+ 4 193.0772 0.92
  212.0432 C14H6F2+ 5 212.0432 -0.23
  221.1086 C12H14FN2O+ 4 221.1085 0.62
  229.9999 C13H4F2S+ 4 229.9996 1.35
  419.0222 C18H7F4N4O2S+ 2 419.022 0.45
  450.0643 C19H12F4N5O2S+ 1 450.0642 0.13
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0288 1840368.5 57
  109.0449 358740.4 11
  136.0558 2893374.8 90
  156.0279 3030310.5 94
  162.0351 31938656 999
  164.0871 2302224.8 72
  184.0229 1338391.6 41
  190.0664 6776378 211
  193.0773 22944428 717
  212.0432 1737787.5 54
  221.1086 6558192.5 205
  229.9999 3124667.2 97
  419.0222 6017794.5 188
  450.0643 3612267.5 112
//
