ACCESSION: MSBNK-Eawag-EA280906
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2809

CH$NAME: Bicalutamide
CH$NAME: (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₄F₄N₂O₄S
CH$EXACT_MASS: 430.0610
CH$SMILES: c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
CH$LINK: CAS 90357-06-5
CH$LINK: CHEBI 3090
CH$LINK: PUBCHEM CID:56069
CH$LINK: INCHIKEY LKJPYSCBVHEWIU-KRWDZBQOSA-N
CH$LINK: CHEMSPIDER 50614

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1325
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-0900000000-5e5c2556d842f3aa760f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0291 C6H4F+ 1 95.0292 -0.68
  113.0396 C6H6FO+ 1 113.0397 -1.32
  115.0013 C5H4FS+ 1 115.0012 0.38
  123.0353 C6H4FN2+ 2 123.0353 -0.1
  142.9962 C6H4FOS+ 1 142.9961 0.28
  158.9913 C6H4FO2S+ 1 158.9911 1.35
  165.0455 C5H11NO3S+ 3 165.0454 0.51
  167.0414 C8H5F2N2+ 3 167.0415 -0.72
  185.052 C8H7F2N2O+ 2 185.0521 -0.41
  187.0479 C5H11F2NO2S+ 2 187.0473 3.38
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  95.0291 14657.2 46
  113.0396 10810.9 34
  115.0013 7340.2 23
  123.0353 312311.6 999
  142.9962 23760.3 76
  158.9913 14525.3 46
  165.0455 18035.3 57
  167.0414 45937.8 146
  185.052 25641.7 82
  187.0479 9892.9 31
//