ACCESSION: MSBNK-Eawag-EA280907
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-886b545ad9f30e2200f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0292 C4H4F+ 1 71.0292 0.36
  75.0231 C6H3+ 1 75.0229 2.45
  95.0292 C6H4F+ 1 95.0292 0.37
  113.0398 C6H6FO+ 1 113.0397 0.45
  115.0012 C5H4FS+ 1 115.0012 -0.14
  118.0526 C7H6N2+ 1 118.0525 0.43
  123.0353 C6H4FN2+ 2 123.0353 -0.1
  140.0307 C7H4F2N+ 2 140.0306 0.13
  142.996 C6H4FOS+ 1 142.9961 -0.63
  165.0459 C8H6FN2O+ 3 165.0459 0.02
  167.0415 C8H5F2N2+ 3 167.0415 -0.19
  185.0522 C8H7F2N2O+ 2 185.0521 0.62
  187.0465 C5H11F2NO2S+ 2 187.0473 -4.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.0292 6338.3 18
  75.0231 8524.1 24
  95.0292 28160.4 81
  113.0398 20664.3 59
  115.0012 12975.7 37
  118.0526 8998.1 26
  123.0353 344095.7 999
  140.0307 5436.3 15
  142.996 22195 64
  165.0459 12306.3 35
  167.0415 37535.9 108
  185.0522 22627.6 65
  187.0465 2695.7 7
//