ACCESSION: MSBNK-Eawag-EA280905
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-61b081ebf1d21de93299
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.029 C6H4F+ 1 95.0292 -1.21
  113.0397 C6H6FO+ 1 113.0397 -0.35
  123.0353 C6H4FN2+ 2 123.0353 -0.1
  142.9962 C6H4FOS+ 1 142.9961 0.21
  158.991 C6H4FO2S+ 1 158.9911 -0.47
  161.0068 C6H6FO2S+ 2 161.0067 0.84
  165.0455 C5H11NO3S+ 3 165.0454 0.69
  167.0415 C8H5F2N2+ 3 167.0415 -0.19
  185.0521 C8H7F2N2O+ 2 185.0521 -0.19
  187.0475 C5H11F2NO2S+ 2 187.0473 1.03
  325.9681 C17F4NS+ 1 325.9682 -0.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  95.029 5849.1 23
  113.0397 6487 26
  123.0353 246441.5 999
  142.9962 21857.3 88
  158.991 72475.9 293
  161.0068 5949.1 24
  165.0455 11662.5 47
  167.0415 28841 116
  185.0521 19333.7 78
  187.0475 43228.2 175
  325.9681 2859.9 11
//