ACCESSION: MSBNK-Eawag-EA280912
RECORD_TITLE: Bicalutamide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-d35728316b745781478b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0292 C4H4F+ 1 71.0292 0.07
75.0229 C6H3+ 1 75.0229 -0.89
93.033 C6H5O+ 1 93.0335 -4.85
95.0291 C6H4F+ 1 95.0292 -0.26
111.024 C6H4FO+ 1 111.0241 -0.53
113.0397 C6H6FO+ 1 113.0397 -0.53
115.0012 C5H4FS+ 1 115.0012 0.04
118.0526 C7H6N2+ 1 118.0525 0.17
123.0353 C6H4FN2+ 2 123.0353 -0.19
124.0328 C4H6F2O2+ 1 124.033 -2.16
139.0067 C6H2FNO2+ 2 139.0064 2.39
140.0305 C7H4F2N+ 2 140.0306 -0.66
142.9961 C6H4FOS+ 1 142.9961 0
158.9912 C6H4FO2S+ 1 158.9911 0.66
161.0066 C6H6FO2S+ 2 161.0067 -0.59
165.0459 C8H6FN2O+ 3 165.0459 0.14
167.0415 C8H5F2N2+ 3 167.0415 -0.25
185.052 C8H7F2N2O+ 2 185.0521 -0.3
187.0477 C5H11F2NO2S+ 2 187.0473 2.1
325.9806 C18H2F4S+ 3 325.9808 -0.69
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
71.0292 3564.6 7
75.0229 4208.3 8
93.033 1612.1 3
95.0291 24249.2 49
111.024 3615.3 7
113.0397 18554.9 37
115.0012 7862 16
118.0526 7215.4 14
123.0353 488709.6 999
124.0328 2469.4 5
139.0067 1764.5 3
140.0305 2541.1 5
142.9961 41363.2 84
158.9912 22499.5 45
161.0066 4584.3 9
165.0459 23817.8 48
167.0415 56117.3 114
185.052 42232 86
187.0477 17387.1 35
325.9806 2942.6 6
//
