ACCESSION: MSBNK-CASMI_2016-SM861551
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8615
CH$NAME: Bicalutamide
CH$NAME: 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$EXACT_MASS: 430.06104
CH$SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
CH$LINK: CAS
90357-06-5
CH$LINK: PUBCHEM
CID:2375
CH$LINK: INCHIKEY
LKJPYSCBVHEWIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2284
CH$LINK: COMPTOX
DTXSID2022678
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.964 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 429.0534
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4r-0890000000-f2bd2727ffd1da47c463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0288 CH7N2OS- 1 95.0285 3.3
111.0242 C9H3- 1 111.024 1.81
137.0407 C8H6FO- 2 137.0408 -0.77
157.9844 C6H3FO2S- 1 157.9843 0.49
158.9923 C6H4FO2S- 1 158.9922 0.84
173.0079 C7H6FO2S- 2 173.0078 0.42
184.038 C9H5F3N- 3 184.038 0.31
185.0332 C8H4F3N2- 3 185.0332 0.21
212.0329 C10H5F3NO- 3 212.0329 -0.08
227.0439 C10H6F3N2O- 4 227.0438 0.66
243.0132 C10H8FO4S- 4 243.0133 -0.23
251.0439 C12H6F3N2O- 4 251.0438 0.63
255.0387 C11H6F3N2O2- 5 255.0387 0.22
411.0432 C18H11F4N2O3S- 1 411.0432 0.07
429.0538 C18H13F4N2O4S- 1 429.0538 -0.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
95.0288 177742.4 7
111.0242 210132.1 9
137.0407 26349.3 1
157.9844 37330.9 1
158.9923 637067 28
173.0079 1465212.1 65
184.038 4464376 200
185.0332 14857963 665
212.0329 23642 1
227.0439 180177.7 8
243.0132 420778.1 18
251.0439 84010.7 3
255.0387 22287446 999
411.0432 303472.5 13
429.0538 1237691.8 55
//
