ACCESSION: MSBNK-LCSB-LU027952
RECORD_TITLE: Nilutamide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 279
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4490
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4487
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nilutamide
CH$NAME: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀F₃N₃O₄
CH$EXACT_MASS: 317.0623
CH$SMILES: CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
CH$LINK: CAS 63612-50-0
CH$LINK: CHEBI 7573
CH$LINK: KEGG C08164
CH$LINK: PUBCHEM CID:4493
CH$LINK: INCHIKEY XWXYUMMDTVBTOU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4337

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.669 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 316.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 316.0551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 73001575.05469
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 2.99.2

PK$SPLASH: splash10-0600-0094000000-79370bdc5575ccac3c42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0455 C4H6NO- 2 84.0455 0.13
  110.0248 C5H4NO2- 2 110.0248 0.22
  173.0093 C7H2F3NO- 4 173.0094 -0.5
  190.0121 C7H3F3NO2- 3 190.0121 -0.06
  199.038 C10H6F3O- 5 199.0376 1.7
  202.0121 C8H3F3NO2- 3 202.0121 -0.27
  204.0278 C8H5F3NO2- 3 204.0278 0.21
  205.0229 C7H4F3N2O2- 3 205.023 -0.43
  206.0067 C7H3F3NO3- 3 206.0071 -1.72
  226.049 C11H7F3NO- 3 226.0485 2.13
  230.0181 C8H3F3N3O2- 4 230.0183 -0.8
  231.002 C8H2F3N2O3- 3 231.0023 -1.36
  232.0101 C8H3F3N2O3- 3 232.0101 -0.03
  242.0434 C11H7F3NO2- 1 242.0434 -0.13
  243.0507 C11H8F3NO2- 3 243.0513 -2.26
  254.0313 C11H5F3N2O2- 1 254.0309 1.78
  273.0493 C11H8F3N2O3- 1 273.0493 0.18
  301.0315 C11H6F3N3O4- 1 301.0316 -0.3
  316.0549 C12H9F3N3O4- 1 316.0551 -0.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  84.0455 608880.9 35
  110.0248 85712 5
  173.0093 22144.6 1
  190.0121 158909.2 9
  199.038 22382.6 1
  202.0121 318723.3 18
  204.0278 160003.5 9
  205.0229 12171481 715
  206.0067 18631.9 1
  226.049 34907.3 2
  230.0181 18260.7 1
  231.002 54179.6 3
  232.0101 115738 6
  242.0434 23072.2 1
  243.0507 22486.3 1
  254.0313 22094.6 1
  273.0493 16992502 999
  301.0315 920618.4 54
  316.0549 12394283 728
//