ACCESSION: MSBNK-Eawag-EA280911
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-518a42868fd01d31e192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0291 C4H4F+ 1 71.0292 -0.63
  95.029 C6H4F+ 1 95.0292 -1.63
  111.0241 C6H4FO+ 1 111.0241 0.28
  113.0396 C6H6FO+ 1 113.0397 -0.97
  115.0009 C5H4FS+ 1 115.0012 -2.57
  118.0522 C7H6N2+ 1 118.0525 -2.96
  123.0352 C6H4FN2+ 2 123.0353 -0.51
  124.0326 C4H6F2O2+ 1 124.033 -3.93
  142.9961 C6H4FOS+ 1 142.9961 -0.35
  158.991 C6H4FO2S+ 1 158.9911 -0.28
  161.0065 C6H6FO2S+ 2 161.0067 -1.4
  165.0458 C8H6FN2O+ 3 165.0459 -0.35
  167.0415 C8H5F2N2+ 3 167.0415 -0.37
  185.052 C8H7F2N2O+ 2 185.0521 -0.57
  187.0476 C5H11F2NO2S+ 2 187.0473 1.67
  217.0326 C9H10FO3S+ 4 217.0329 -1.57
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0291 2053.1 4
  95.029 10014.8 21
  111.0241 1481.2 3
  113.0396 10116 22
  115.0009 2798.6 6
  118.0522 2290.7 4
  123.0352 458797.5 999
  124.0326 2264 4
  142.9961 37305.5 81
  158.991 127854.4 278
  161.0065 7996.5 17
  165.0458 19771.7 43
  167.0415 52123.9 113
  185.052 35019.9 76
  187.0476 70631.7 153
  217.0326 2285.9 4
//