ACCESSION: MSBNK-LCSB-LU027955
RECORD_TITLE: Nilutamide; LC-ESI-QFT; MS2; CE: 75; 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 4403
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 72073036.63184
MS$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$SPLASH: splash10-0zfr-1970000000-2fb922e659246f291484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.72
55.0189 C3H3O- 1 55.0189 -0.91
65.0146 C3HN2- 1 65.0145 0.82
65.9985 C3NO- 1 65.9985 -0.03
68.9957 CF3- 1 68.9958 -0.51
70.9938 C3FO- 1 70.9939 -0.32
74.0037 C5N- 2 74.0036 0.61
76.0192 C5H2N- 1 76.0193 -0.81
77.0146 C4HN2- 2 77.0145 1.09
84.0455 C4H6NO- 2 84.0455 -0.05
86.9888 C3FO2- 2 86.9888 -0.01
87.0115 C6HN- 2 87.0114 0.51
89.0145 C5HN2- 2 89.0145 -0.25
89.9985 C5NO- 2 89.9985 -0.01
90.0348 C6H4N- 2 90.0349 -1.38
91.0063 C5HNO- 2 91.0064 -0.33
92.0141 C5H2NO- 2 92.0142 -0.82
92.9957 C3F3- 1 92.9958 -0.35
93.0094 C4HN2O- 2 93.0094 -0.09
98.0035 C7N- 3 98.0036 -0.93
100.0193 C7H2N- 2 100.0193 0.69
101.0144 C6HN2- 3 101.0145 -0.8
106.0097 C6HFN- 3 106.0099 -1.43
107.0176 C6H2FN- 3 107.0177 -0.33
108.9906 C3F3O- 1 108.9907 -0.57
110.0048 C5HFNO- 3 110.0048 0.27
110.0249 C5H4NO2- 2 110.0248 1.33
111 C4FN2O- 2 111 -0.09
113.9985 C7NO- 2 113.9985 -0.61
114.0158 C5H2F2N- 2 114.0161 -2.1
114.0347 C8H4N- 3 114.0349 -1.69
115.0301 C7H3N2- 3 115.0302 -0.82
116.014 C7H2NO- 2 116.0142 -1.32
118.0099 C7HFN- 3 118.0099 0.76
118.0296 C7H4NO- 2 118.0298 -2.06
120.0091 C6H2NO2- 2 120.0091 0.33
123.0125 C6H2FNO- 3 123.0126 -0.47
126.016 C6H2F2N- 3 126.0161 -0.82
126.0349 C9H4N- 3 126.0349 -0.32
131.0014 C7HNO2- 2 131.0013 0.59
131.0302 C9H4F- 4 131.0303 -0.1
132.0253 C8H3FN- 3 132.0255 -1.67
134.0047 C7HFNO- 3 134.0048 -0.39
134.041 C8H5FN- 3 134.0412 -1.14
135.0128 C7H2FNO- 3 135.0126 1.78
135.025 C3H3F2N3O- 6 135.025 0.53
136.0205 C7H3FNO- 3 136.0204 0.33
138.0159 C7H2F2N- 3 138.0161 -1.19
138.035 C10H4N- 3 138.0349 0.81
139.0304 C9H3N2- 3 139.0302 1.28
141.0459 C9H5N2- 3 141.0458 0.22
142.03 C9H4NO- 2 142.0298 1.04
143.0134 C7HN3O- 6 143.0125 6.21
145.0293 C4H4FN3O2- 5 145.0293 0.17
146.0227 C6H3F3N- 3 146.0223 2.83
149.0284 C8H4FNO- 4 149.0282 1.05
151.0075 C7H2FNO2- 3 151.0075 -0.18
154.011 C7H2F2NO- 3 154.011 0.16
155.0188 C7H3F2NO- 3 155.0188 -0.22
155.0375 C10H5NO- 2 155.0377 -0.9
156.0265 C7H4F2NO- 3 156.0266 -1.08
156.0455 C10H6NO- 3 156.0455 0.29
157.0406 C9H5N2O- 2 157.0407 -1.13
158.0223 C7H3F3N- 2 158.0223 0.2
158.041 C10H5FN- 3 158.0412 -0.85
158.0609 C10H8NO- 2 158.0611 -1.32
159.025 C5H3F2N3O- 5 159.025 0.46
160.038 C7H5F3N- 2 160.038 0.04
161.9996 C8HFNO2- 4 161.9997 -0.19
162.0171 C6H3F3NO- 2 162.0172 -1
163.001 C6H2F3O2- 5 163.0012 -1.32
163.0364 C10H5F2- 4 163.0365 -0.54
166.011 C8H2F2NO- 3 166.011 0.14
166.0298 C11H4NO- 3 166.0298 0.05
167.0375 C11H5NO- 3 167.0377 -0.84
173.0094 C7H2F3NO- 3 173.0094 0.12
173.0481 C10H7NO2- 4 173.0482 -0.92
174.0172 C7H3F3NO- 3 174.0172 -0.3
175.025 C7H4F3NO- 3 175.025 -0.28
176.0091 C7H3F3O2- 7 176.0091 0.38
178.0474 C10H6F2N- 3 178.0474 0.02
179.0314 C10H5F2O- 5 179.0314 0.16
180.0268 C9H4F2NO- 3 180.0266 0.96
182.0059 C8H2F2NO2- 3 182.0059 0.11
183.0426 C10H6F3- 5 183.0427 -0.37
184.0379 C9H5F3N- 4 184.038 -0.5
185.0094 C8H2F3NO- 4 185.0094 0.06
185.0218 C9H4F3O- 6 185.022 -0.95
186.0172 C8H3F3NO- 4 186.0172 -0.01
186.036 C11H5FNO- 5 186.0361 -0.49
187.0439 C11H6FNO- 4 187.0439 0.02
187.9966 C7HF3NO2- 3 187.9965 0.56
188.0334 C8H5F3NO- 3 188.0329 2.71
189.0172 C8H4F3O2- 7 189.0169 1.45
190.0121 C7H3F3NO2- 3 190.0121 -0.06
192.0265 C10H4F2NO- 4 192.0266 -0.75
194.0418 C10H6F2NO- 4 194.0423 -2.36
195.014 C9H3F2NO2- 3 195.0137 1.54
198.0534 C10H7F3N- 4 198.0536 -0.88
199.0376 C10H6F3O- 5 199.0376 0.09
200.0228 C10H4N2O3- 3 200.0227 0.5
200.0327 C9H5F3NO- 4 200.0329 -0.8
200.0451 C10H7F3O- 5 200.0454 -1.58
200.0694 C10H9F3N- 1 200.0693 0.53
201.0047 C8H2F3NO2- 3 201.0043 1.69
202.0122 C8H3F3NO2- 3 202.0121 0.11
204.0276 C8H5F3NO2- 3 204.0278 -1.06
205.023 C7H4F3N2O2- 3 205.023 -0.36
206.007 C7H3F3NO3- 3 206.0071 -0.24
206.0422 C11H6F2NO- 4 206.0423 -0.66
207.0262 C6H4F3N3O2- 6 207.0261 0.2
208.0217 C10H4F2NO2- 2 208.0216 0.81
209.029 C10H5F2NO2- 2 209.0294 -1.74
211.0255 C10H4F3NO- 4 211.025 2.19
211.0375 C11H6F3O- 4 211.0376 -0.57
212.0325 C10H5F3NO- 3 212.0329 -1.69
214.0485 C10H7F3NO- 3 214.0485 -0.23
215.0319 C10H6F3O2- 6 215.0325 -3.1
215.0568 C10H8F3NO- 2 215.0563 2.2
222.0373 C11H6F2NO2- 2 222.0372 0.21
224.0331 C11H5F3NO- 2 224.0329 0.97
225.0407 C11H6F3NO- 2 225.0407 -0.18
226.0485 C11H7F3NO- 2 226.0485 0.03
227.0323 C11H6F3O2- 5 227.0325 -0.87
227.0564 C11H8F3NO- 1 227.0563 0.04
228.0278 C10H5F3NO2- 2 228.0278 0.16
229.048 C11H8F3O2- 5 229.0482 -0.72
230.0433 C10H7F3NO2- 2 230.0434 -0.76
231.0024 C8H2F3N2O3- 3 231.0023 0.49
232.009 C11H2F2N2O2- 2 232.009 0.1
241.0361 C11H6F3NO2- 1 241.0356 1.89
242.0435 C11H7F3NO2- 1 242.0434 0.06
243.0511 C11H8F3NO2- 1 243.0513 -0.56
254.0314 C11H5F3N2O2- 1 254.0309 1.96
271.0341 C11H6F3N2O3- 1 271.0336 1.74
273.0494 C11H8F3N2O3- 1 273.0493 0.51
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
50.0035 48577.6 18
55.0189 799508.9 301
65.0146 14940.7 5
65.9985 254882.8 96
68.9957 49527.5 18
70.9938 75292.2 28
74.0037 64105.9 24
76.0192 9358.2 3
77.0146 11740.7 4
84.0455 25242.5 9
86.9888 71534.3 26
87.0115 42122.4 15
89.0145 8443.4 3
89.9985 30794.7 11
90.0348 10282.6 3
91.0063 14624.9 5
92.0141 23157.5 8
92.9957 8813 3
93.0094 21870.6 8
98.0035 17263.4 6
100.0193 18951.5 7
101.0144 29121.9 10
106.0097 37951.4 14
107.0176 28753 10
108.9906 20013.6 7
110.0048 8340.5 3
110.0249 9947.4 3
111 12239.8 4
113.9985 62962.9 23
114.0158 8584.4 3
114.0347 33385 12
115.0301 10834.5 4
116.014 11860.9 4
118.0099 111889.7 42
118.0296 11942.6 4
120.0091 10706.4 4
123.0125 27195.3 10
126.016 110374.7 41
126.0349 22539.4 8
131.0014 8799.9 3
131.0302 49613.8 18
132.0253 9535.2 3
134.0047 160925.6 60
134.041 16280.8 6
135.0128 14827.7 5
135.025 12627.4 4
136.0205 21832.1 8
138.0159 95328.5 35
138.035 42482 16
139.0304 11648.1 4
141.0459 40980.1 15
142.03 11346.8 4
143.0134 35239.8 13
145.0293 14484.2 5
146.0227 31017.2 11
149.0284 15481.5 5
151.0075 11546.6 4
154.011 287409.9 108
155.0188 53856.8 20
155.0375 25661.4 9
156.0265 15123.4 5
156.0455 88794 33
157.0406 13114.7 4
158.0223 30589.2 11
158.041 42845.4 16
158.0609 12170.6 4
159.025 32643.2 12
160.038 944256 355
161.9996 140189.8 52
162.0171 11581.4 4
163.001 13862 5
163.0364 24560.6 9
166.011 30464.1 11
166.0298 57002.4 21
167.0375 29996.8 11
173.0094 40359.1 15
173.0481 16715.3 6
174.0172 30720 11
175.025 333525 125
176.0091 187771 70
178.0474 9771.7 3
179.0314 279381.5 105
180.0268 41899.6 15
182.0059 1292551.2 487
183.0426 265899.4 100
184.0379 41582.2 15
185.0094 29077.8 10
185.0218 152906.9 57
186.0172 344459.8 129
186.036 426206.6 160
187.0439 76584.4 28
187.9966 23482.8 8
188.0334 23589.3 8
189.0172 12462.2 4
190.0121 353364.2 133
192.0265 28162.3 10
194.0418 22627.4 8
195.014 10936.6 4
198.0534 86362 32
199.0376 1013313.6 381
200.0228 9100.4 3
200.0327 40967.5 15
200.0451 27196.5 10
200.0694 8871.9 3
201.0047 14946.3 5
202.0122 2650384 999
204.0276 30398.7 11
205.023 355592.3 134
206.007 336714.2 126
206.0422 369507.2 139
207.0262 12216.3 4
208.0217 42120 15
209.029 15853.8 5
211.0255 22604.6 8
211.0375 35963.3 13
212.0325 96384.8 36
214.0485 18397.2 6
215.0319 13949.3 5
215.0568 12150 4
222.0373 218603.9 82
224.0331 14304.6 5
225.0407 50792 19
226.0485 1242489.2 468
227.0323 10518.2 3
227.0564 188601 71
228.0278 92370 34
229.048 34161.8 12
230.0433 34357.9 12
231.0024 18921.4 7
232.009 8995.2 3
241.0361 18056.8 6
242.0435 180390.2 67
243.0511 25378.9 9
254.0314 15041.5 5
271.0341 21815.2 8
273.0494 300868.6 113
//
