ACCESSION: MSBNK-LCSB-LU027953
RECORD_TITLE: Nilutamide; LC-ESI-QFT; MS2; CE: 45; 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 4406
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4401
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 77913546.65234
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$SPLASH: splash10-00di-0090000000-03c5ffaef3c6cbfd2853
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -1.04
  65.9985 C3NO- 1 65.9985 -0.5
  68.9958 CF3- 1 68.9958 1.26
  70.994 C3FO- 2 70.9939 1.51
  74.0037 C5N- 2 74.0036 1.23
  84.0455 C4H6NO- 2 84.0455 -0.23
  86.9888 C3FO2- 2 86.9888 -0.19
  93.0094 C4HN2O- 2 93.0094 -0.58
  101.0143 C6HN2- 3 101.0145 -1.93
  110.0247 C5H4NO2- 2 110.0248 -0.33
  126.0349 C9H4N- 3 126.0349 -0.14
  141.0458 C9H5N2- 3 141.0458 -0.1
  154.011 C7H2F2NO- 3 154.011 0.16
  155.0188 C7H3F2NO- 3 155.0188 -0.02
  165.0106 C7H2FN2O2- 4 165.0106 -0.03
  169.0407 C10H5N2O- 3 169.0407 -0.42
  173.0094 C7H2F3NO- 3 173.0094 0.21
  174.0175 C7H3F3NO- 3 174.0172 1.54
  175.025 C7H4F3NO- 4 175.025 -0.46
  175.0437 C10H6FNO- 4 175.0439 -1.06
  182.0059 C8H2F2NO2- 3 182.0059 0.11
  185.0221 C9H4F3O- 6 185.022 0.87
  185.0355 C10H5N2O2- 4 185.0357 -0.98
  186.0169 C8H3F3NO- 3 186.0172 -1.97
  186.0361 C11H5FNO- 4 186.0361 0.41
  189.0169 C8H4F3O2- 7 189.0169 -0.01
  190.0121 C7H3F3NO2- 3 190.0121 0.02
  199.0269 C11H5NO3- 4 199.0275 -3.06
  199.0376 C10H6F3O- 5 199.0376 0.09
  200.0331 C9H5F3NO- 4 200.0329 1.11
  200.0455 C10H7F3O- 5 200.0454 0.41
  200.0693 C10H9F3N- 1 200.0693 0.07
  202.0122 C8H3F3NO2- 3 202.0121 0.18
  203.047 C7H8FN2O4- 3 203.0474 -1.64
  204.0278 C8H5F3NO2- 3 204.0278 0.06
  205.0229 C7H4F3N2O2- 3 205.023 -0.51
  206.0069 C7H3F3NO3- 3 206.0071 -0.61
  206.0426 C11H6F2NO- 3 206.0423 1.34
  208.0214 C10H4F2NO2- 2 208.0216 -0.66
  209.0295 C10H5F2NO2- 2 209.0294 0.74
  211.025 C10H4F3NO- 3 211.025 -0.34
  212.0325 C10H5F3NO- 3 212.0329 -1.76
  214.0122 C9H3F3NO2- 3 214.0121 0.53
  214.0482 C10H7F3NO- 3 214.0485 -1.72
  215.0327 C10H6F3O2- 6 215.0325 0.59
  215.056 C10H8F3NO- 2 215.0563 -1.7
  222.0371 C11H6F2NO2- 2 222.0372 -0.48
  225.0405 C11H6F3NO- 2 225.0407 -0.86
  226.0485 C11H7F3NO- 2 226.0485 -0.3
  227.0327 C11H6F3O2- 5 227.0325 0.74
  227.0563 C11H8F3NO- 1 227.0563 -0.23
  228.0279 C10H5F3NO2- 2 228.0278 0.49
  230.0433 C10H7F3NO2- 2 230.0434 -0.43
  231.002 C8H2F3N2O3- 3 231.0023 -1.09
  232.0099 C8H3F3N2O3- 3 232.0101 -0.82
  242.0434 C11H7F3NO2- 1 242.0434 -0.07
  243.015 C10H4F3NO3- 1 243.0149 0.54
  243.0511 C11H8F3NO2- 1 243.0513 -0.62
  245.0543 C10H8F3N2O2- 2 245.0543 -0.09
  254.031 C11H5F3N2O2- 1 254.0309 0.52
  255.0388 C11H6F3N2O2- 1 255.0387 0.41
  257.0306 C11H6F3NO3- 1 257.0305 0.27
  258.0253 C10H5F3N2O3- 1 258.0258 -1.9
  271.0338 C11H6F3N2O3- 1 271.0336 0.61
  273.0493 C11H8F3N2O3- 1 273.0493 0.07
  301.0315 C11H6F3N3O4- 1 301.0316 -0.4
  316.0548 C12H9F3N3O4- 1 316.0551 -0.7
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  55.0189 268092.2 15
  65.9985 56823.8 3
  68.9958 28440.9 1
  70.994 23708.2 1
  74.0037 26774.7 1
  84.0455 339420.4 19
  86.9888 64120.2 3
  93.0094 22522.6 1
  101.0143 19727 1
  110.0247 41128.6 2
  126.0349 30246.5 1
  141.0458 75909.8 4
  154.011 25755.2 1
  155.0188 26214.5 1
  165.0106 42219.4 2
  169.0407 42074.6 2
  173.0094 53894.6 3
  174.0175 20754 1
  175.025 228029 13
  175.0437 26091.2 1
  182.0059 88148.9 5
  185.0221 21275.1 1
  185.0355 23598 1
  186.0169 54511.4 3
  186.0361 25114.2 1
  189.0169 38172.8 2
  190.0121 520108.6 30
  199.0269 19307.6 1
  199.0376 346245.6 20
  200.0331 35465.6 2
  200.0455 70831.3 4
  200.0693 51955.8 3
  202.0122 1802011.1 104
  203.047 49884.4 2
  204.0278 251378.4 14
  205.0229 6811101 393
  206.0069 348845.3 20
  206.0426 91677.8 5
  208.0214 24860.9 1
  209.0295 19831.5 1
  211.025 29594.6 1
  212.0325 20591.4 1
  214.0122 21368.7 1
  214.0482 18703.7 1
  215.0327 35163.1 2
  215.056 23953.7 1
  222.0371 141277.7 8
  225.0405 62798.8 3
  226.0485 321040.5 18
  227.0327 40652.3 2
  227.0563 257014.5 14
  228.0279 136539 7
  230.0433 98973.7 5
  231.002 72134.7 4
  232.0099 182008.4 10
  242.0434 378930.3 21
  243.015 28407.1 1
  243.0511 147575.5 8
  245.0543 42231.2 2
  254.031 91520.2 5
  255.0388 36293.2 2
  257.0306 35472.5 2
  258.0253 62030.1 3
  271.0338 79491.5 4
  273.0493 17287548 999
  301.0315 356803.8 20
  316.0548 425077.2 24
//