ACCESSION: MSBNK-Eawag-EA280910
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0abi-0900000000-40b0e258813875d2bb62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0291 C6H4F+ 1 95.0292 -0.79
  110.0623 CH10N4S+ 1 110.0621 2.46
  113.0396 C6H6FO+ 1 113.0397 -1.32
  120.9953 C3H5O3S+ 2 120.9954 -0.76
  123.0352 C6H4FN2+ 2 123.0353 -0.51
  139.0064 C6H2FNO2+ 2 139.0064 0.16
  142.9961 C6H4FOS+ 1 142.9961 -0.14
  158.991 C6H4FO2S+ 1 158.9911 -0.41
  161.0066 C6H6FO2S+ 2 161.0067 -0.9
  165.0459 C8H6FN2O+ 3 165.0459 0.44
  167.0415 C8H5F2N2+ 3 167.0415 -0.25
  185.0521 C8H7F2N2O+ 2 185.0521 0.08
  187.0476 C5H11F2NO2S+ 2 187.0473 1.67
  217.0328 C9H10FO3S+ 4 217.0329 -0.46
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  95.0291 3279.9 13
  110.0623 1871.5 7
  113.0396 6325.7 26
  120.9953 14119.3 59
  123.0352 226068.6 955
  139.0064 2508.3 10
  142.9961 24173 102
  158.991 236473.8 999
  161.0066 8948.5 37
  165.0459 6514.9 27
  167.0415 16998.1 71
  185.0521 18145 76
  187.0476 197204.9 833
  217.0328 61593.2 260
//