ACCESSION: MSBNK-Eawag-EA280913
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00di-0900000000-6bee736a7085e637306c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0291 C4H4F+ 1 71.0292 -0.91
  75.0229 C6H3+ 1 75.0229 -0.22
  93.0333 C6H5O+ 1 93.0335 -2.38
  95.0291 C6H4F+ 1 95.0292 -0.47
  113.0397 C6H6FO+ 1 113.0397 -0.08
  115.0012 C5H4FS+ 1 115.0012 0.04
  118.0525 C7H6N2+ 1 118.0525 -0.17
  123.0353 C6H4FN2+ 2 123.0353 -0.27
  140.0308 C7H4F2N+ 2 140.0306 0.84
  142.9961 C6H4FOS+ 1 142.9961 -0.49
  158.9909 C6H4FO2S+ 1 158.9911 -0.85
  165.0458 C8H6FN2O+ 3 165.0459 -0.17
  167.0416 C8H5F2N2+ 3 167.0415 0.65
  185.0521 C8H7F2N2O+ 2 185.0521 -0.19
  187.0475 C5H11F2NO2S+ 2 187.0473 0.92
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0291 5017.2 13
  75.0229 10096.4 26
  93.0333 2077.5 5
  95.0291 31550.1 83
  113.0397 18649 49
  115.0012 14759.5 39
  118.0525 8986.6 23
  123.0353 377086.5 999
  140.0308 5812 15
  142.9961 19723.5 52
  158.9909 3963.2 10
  165.0458 14381.4 38
  167.0416 38386.6 101
  185.0521 22397.1 59
  187.0475 3255.4 8
//