ACCESSION: MSBNK-Eawag-EA280909
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014r-0980000000-113a5d57e5a1bd008dc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.062 CH10N4S+ 1 110.0621 -0.81
  120.9953 C3H5O3S+ 2 120.9954 -0.43
  123.0352 C6H4FN2+ 2 123.0353 -0.92
  139.0061 C6H2FNO2+ 2 139.0064 -1.93
  142.9963 C6H4FOS+ 1 142.9961 0.91
  158.991 C6H4FO2S+ 1 158.9911 -0.28
  167.0422 C8H5F2N2+ 3 167.0415 3.77
  187.0477 C5H11F2NO2S+ 2 187.0473 1.88
  217.0328 C9H10FO3S+ 4 217.0329 -0.55
  325.9683 C17F4NS+ 1 325.9682 0.16
  431.0675 C18H15F4N2O4S+ 1 431.0683 -1.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  110.062 1569.8 3
  120.9953 65789.9 145
  123.0352 38581.6 85
  139.0061 4457.4 9
  142.9963 10788.8 23
  158.991 80976.8 179
  167.0422 1840.7 4
  187.0477 269588.5 596
  217.0328 451495 999
  325.9683 2241.9 4
  431.0675 2609.8 5
//