ACCESSION: MSBNK-LCSB-LU027954
RECORD_TITLE: Nilutamide; LC-ESI-QFT; MS2; CE: 60; 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 4426
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4421
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 76385845.75977
MS$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$SPLASH: splash10-0kmi-0390000000-4f4774553b691a8bc9ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.27
55.0189 C3H3O- 1 55.0189 -0.91
65.0146 C3HN2- 1 65.0145 0.7
65.9986 C3NO- 1 65.9985 0.31
68.9958 CF3- 1 68.9958 0.05
70.9939 C3FO- 1 70.9939 0.33
74.0037 C5N- 1 74.0036 0.41
77.0146 C4HN2- 2 77.0145 0.99
84.0455 C4H6NO- 2 84.0455 0.5
86.9888 C3FO2- 2 86.9888 0.07
89.0146 C5HN2- 2 89.0145 0.43
89.9984 C5NO- 2 89.9985 -1.03
90.0349 C6H4N- 2 90.0349 0.23
91.0063 C5HNO- 2 91.0064 -0.5
92.0141 C5H2NO- 2 92.0142 -0.74
93.0095 C4HN2O- 2 93.0094 0.15
100.0193 C7H2N- 2 100.0193 0
101.0147 C6HN2- 2 101.0145 1.47
107.0176 C6H2FN- 3 107.0177 -0.68
108.9906 C3F3O- 1 108.9907 -0.71
110.0048 C5HFNO- 3 110.0048 -0.01
111 C4FN2O- 2 111 -0.29
113.9989 C7NO- 2 113.9985 2.94
114.035 C8H4N- 3 114.0349 0.86
115.0301 C7H3N2- 3 115.0302 -0.42
118.0297 C7H4NO- 2 118.0298 -1.09
120.0094 C6H2NO2- 2 120.0091 2.18
123.0125 C6H2FNO- 3 123.0126 -0.6
126.0162 C6H2F2N- 3 126.0161 0.88
126.0348 C9H4N- 3 126.0349 -0.63
134.0048 C7HFNO- 3 134.0048 -0.05
135.0126 C7H2FNO- 3 135.0126 0.2
135.025 C3H3F2N3O- 6 135.025 0.53
138.0162 C7H2F2N- 3 138.0161 0.69
138.9952 C5FN2O2- 2 138.9949 2.12
139.0303 C9H3N2- 3 139.0302 0.73
141.0459 C9H5N2- 3 141.0458 0.66
142.0298 C9H4NO- 2 142.0298 -0.47
143.0138 C7HN3O- 5 143.0125 8.77
146.0235 C6H3F3N- 2 146.0223 7.85
149.0284 C8H4FNO- 4 149.0282 1.16
154.011 C7H2F2NO- 3 154.011 0.16
155.0188 C7H3F2NO- 3 155.0188 -0.32
155.0376 C10H5NO- 2 155.0377 -0.71
156.0269 C7H4F2NO- 3 156.0266 1.36
156.0455 C10H6NO- 3 156.0455 0
157.041 C9H5N2O- 3 157.0407 1.49
158.0237 C7H3F3N- 3 158.0223 8.7
158.0408 C10H5FN- 4 158.0412 -2.01
158.0614 C10H8NO- 2 158.0611 1.38
160.038 C7H5F3N- 3 160.038 0.33
161.9993 C8HFNO2- 3 161.9997 -2.26
162.017 C6H3F3NO- 2 162.0172 -1.29
163.0014 C6H2F3O2- 7 163.0012 0.83
165.0104 C7H2FN2O2- 4 165.0106 -0.95
166.0111 C8H2F2NO- 3 166.011 0.51
166.0299 C11H4NO- 3 166.0298 0.33
167.0377 C11H5NO- 3 167.0377 0.44
169.0409 C10H5N2O- 3 169.0407 1.03
170.0248 C10H4NO2- 4 170.0248 0
173.0094 C7H2F3NO- 3 173.0094 -0.06
173.0483 C10H7NO2- 4 173.0482 0.49
174.0173 C7H3F3NO- 3 174.0172 0.49
174.0365 C10H5FNO- 3 174.0361 2.77
175.025 C7H4F3NO- 3 175.025 -0.2
175.0435 C10H6FNO- 4 175.0439 -2.02
176.0091 C7H3F3O2- 7 176.0091 0.03
179.0315 C10H5F2O- 5 179.0314 0.42
180.0266 C9H4F2NO- 4 180.0266 -0.06
182.0059 C8H2F2NO2- 3 182.0059 0.11
183.0425 C10H6F3- 5 183.0427 -1.37
184.038 C9H5F3N- 4 184.038 0
185.0093 C8H2F3NO- 4 185.0094 -0.44
185.022 C9H4F3O- 6 185.022 0.13
185.0359 C10H5N2O2- 4 185.0357 1.58
186.0173 C8H3F3NO- 4 186.0172 0.16
186.0361 C11H5FNO- 4 186.0361 -0.08
187.0439 C11H6FNO- 4 187.0439 0.26
187.9967 C7HF3NO2- 3 187.9965 0.88
188.0325 C8H5F3NO- 3 188.0329 -2
189.0168 C8H4F3O2- 7 189.0169 -0.49
190.0122 C7H3F3NO2- 3 190.0121 0.1
192.0268 C10H4F2NO- 3 192.0266 0.6
194.042 C10H6F2NO- 4 194.0423 -1.26
195.014 C9H3F2NO2- 3 195.0137 1.54
198.0539 C10H7F3N- 4 198.0536 1.43
199.0376 C10H6F3O- 5 199.0376 0.09
200.0229 C10H4N2O3- 3 200.0227 0.65
200.0329 C9H5F3NO- 4 200.0329 0.12
200.0455 C10H7F3O- 5 200.0454 0.25
200.069 C10H9F3N- 1 200.0693 -1.3
201.005 C8H2F3NO2- 3 201.0043 3.59
202.0122 C8H3F3NO2- 3 202.0121 0.26
203.0472 C7H8FN2O4- 3 203.0474 -0.59
204.0275 C8H5F3NO2- 3 204.0278 -1.51
205.023 C7H4F3N2O2- 3 205.023 -0.28
206.007 C7H3F3NO3- 3 206.0071 -0.24
206.0423 C11H6F2NO- 4 206.0423 0.01
207.0258 C6H4F3N3O2- 6 207.0261 -1.42
208.0216 C10H4F2NO2- 2 208.0216 0.29
209.0293 C10H5F2NO2- 2 209.0294 -0.21
211.0251 C10H4F3NO- 3 211.025 0.17
211.0373 C11H6F3O- 4 211.0376 -1.51
212.0329 C10H5F3NO- 3 212.0329 0.25
214.012 C9H3F3NO2- 3 214.0121 -0.47
214.0488 C10H7F3NO- 3 214.0485 1.49
215.0326 C10H6F3O2- 6 215.0325 0.38
215.0557 C10H8F3NO- 3 215.0563 -2.98
222.0372 C11H6F2NO2- 2 222.0372 0.07
225.0408 C11H6F3NO- 2 225.0407 0.43
226.0486 C11H7F3NO- 2 226.0485 0.17
227.0563 C11H8F3NO- 1 227.0563 -0.36
228.0278 C10H5F3NO2- 2 228.0278 -0.11
229.0482 C11H8F3O2- 5 229.0482 0.15
230.0434 C10H7F3NO2- 2 230.0434 -0.36
231.0026 C8H2F3N2O3- 3 231.0023 1.29
232.0095 C11H2F2N2O2- 3 232.009 2.27
241.0356 C11H6F3NO2- 1 241.0356 0.05
242.0435 C11H7F3NO2- 1 242.0434 0.25
243.0154 C10H4F3NO3- 1 243.0149 2.05
243.0383 C10H6F3N2O2- 3 243.0387 -1.62
243.0511 C11H8F3NO2- 1 243.0513 -0.56
245.054 C10H8F3N2O2- 3 245.0543 -1.28
254.031 C11H5F3N2O2- 1 254.0309 0.52
255.0395 C11H6F3N2O2- 1 255.0387 3.22
257.0312 C11H6F3NO3- 1 257.0305 2.64
258.0253 C10H5F3N2O3- 1 258.0258 -2.02
271.0337 C11H6F3N2O3- 1 271.0336 0.5
273.0494 C11H8F3N2O3- 1 273.0493 0.4
301.031 C11H6F3N3O4- 1 301.0316 -1.92
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
50.0036 24891.2 5
55.0189 755526.8 173
65.0146 10982.5 2
65.9986 192566.1 44
68.9958 46589 10
70.9939 67486.3 15
74.0037 51216.3 11
77.0146 30620.7 7
84.0455 121107.5 27
86.9888 91549.4 21
89.0146 12147 2
89.9984 25807.1 5
90.0349 11155.6 2
91.0063 18437.8 4
92.0141 27216.2 6
93.0095 30494.3 7
100.0193 24525.2 5
101.0147 42748.1 9
107.0176 18886.4 4
108.9906 15162.5 3
110.0048 9310.3 2
111 21016.8 4
113.9989 19040.3 4
114.035 25812.6 5
115.0301 11263.7 2
118.0297 20216.5 4
120.0094 9620.1 2
123.0125 22351.9 5
126.0162 27635.2 6
126.0348 50206.7 11
134.0048 27003.1 6
135.0126 32466.7 7
135.025 9917.6 2
138.0162 13964.1 3
138.9952 8363.2 1
139.0303 11327.5 2
141.0459 109459.6 25
142.0298 29473.4 6
143.0138 8947.6 2
146.0235 28724.8 6
149.0284 13019.6 2
154.011 128984.4 29
155.0188 83391.8 19
155.0376 18874.9 4
156.0269 15949.3 3
156.0455 61607.3 14
157.041 12984.5 2
158.0237 9897.7 2
158.0408 22839.3 5
158.0614 11875 2
160.038 249032.1 57
161.9993 46350.9 10
162.017 14801.3 3
163.0014 10922.2 2
165.0104 66649.1 15
166.0111 10269 2
166.0299 26306.7 6
167.0377 14662.6 3
169.0409 33605.8 7
170.0248 8979.4 2
173.0094 61281 14
173.0483 19737.2 4
174.0173 38697.3 8
174.0365 14978.9 3
175.025 547809.9 125
175.0435 35325.5 8
176.0091 105587.7 24
179.0315 107953.8 24
180.0266 22179.6 5
182.0059 542882.1 124
183.0425 97725 22
184.038 20248.3 4
185.0093 35441.7 8
185.022 122605.7 28
185.0359 15007.1 3
186.0173 106529.6 24
186.0361 164527.2 37
187.0439 69594.8 15
187.9967 23848.4 5
188.0325 20818.6 4
189.0168 61333.7 14
190.0122 854782.1 196
192.0268 11607.4 2
194.042 19454 4
195.014 14081 3
198.0539 48539.3 11
199.0376 1265377.8 290
200.0229 13614.4 3
200.0329 77286.3 17
200.0455 102146.9 23
200.069 55317.2 12
201.005 21104.7 4
202.0122 3594494.2 825
203.0472 49987.1 11
204.0275 127460.5 29
205.023 2087183.2 479
206.007 707139.1 162
206.0423 233856.1 53
207.0258 15499 3
208.0216 45854.7 10
209.0293 40667.2 9
211.0251 46252 10
211.0373 23642.8 5
212.0329 64922.8 14
214.012 25769.1 5
214.0488 33395.4 7
215.0326 42940.1 9
215.0557 25702.7 5
222.0372 341813.3 78
225.0408 87251.4 20
226.0486 934189.8 214
227.0563 501796.4 115
228.0278 213833.3 49
229.0482 14053.3 3
230.0434 95137 21
231.0026 60276 13
232.0095 49812.3 11
241.0356 15868.9 3
242.0435 507122.9 116
243.0154 12943 2
243.0383 20241.1 4
243.0511 107945.5 24
245.054 21338.9 4
254.031 50344.8 11
255.0395 26569.1 6
257.0312 23647.1 5
258.0253 53435.6 12
271.0337 68567.3 15
273.0494 4347702.5 999
301.031 15918.3 3
//
