ACCESSION: MSBNK-LCSB-LU027956
RECORD_TITLE: Nilutamide; LC-ESI-QFT; MS2; CE: 90; 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 4395
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4393
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 80285928.96094
MS$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$SPLASH: splash10-0lzi-1920000000-b3b11b541c2d3391d886
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -3.25
55.0189 C3H3O- 1 55.0189 -0.56
65.9986 C3NO- 1 65.9985 0.31
68.9958 CF3- 1 68.9958 -0.06
70.9939 C3FO- 1 70.9939 0.11
74.0037 C5N- 2 74.0036 0.92
76.0193 C5H2N- 2 76.0193 0.6
86.9887 C3FO2- 2 86.9888 -0.54
87.0114 C6HN- 2 87.0114 -0.1
89.9985 C5NO- 2 89.9985 -0.43
92.9957 C3F3- 1 92.9958 -0.35
93.0095 C4HN2O- 2 93.0094 0.65
98.0037 C7N- 2 98.0036 0.93
100.0194 C7H2N- 2 100.0193 0.84
106.0099 C6HFN- 3 106.0099 0.44
107.0176 C6H2FN- 3 107.0177 -0.25
108.9908 C3F3O- 1 108.9907 1.11
110.0047 C5HFNO- 3 110.0048 -0.77
111.0002 C4FN2O- 2 111 1.43
113.9985 C7NO- 2 113.9985 -0.27
114.0161 C5H2F2N- 2 114.0161 0.45
114.0346 C8H4N- 3 114.0349 -2.56
116.0141 C7H2NO- 2 116.0142 -0.66
118.0099 C7HFN- 3 118.0099 0.44
118.0302 C7H4NO- 2 118.0298 3.43
123.0124 C6H2FNO- 3 123.0126 -1.53
126.0161 C6H2F2N- 3 126.0161 -0.03
131.0009 C7HNO2- 2 131.0013 -3.25
131.0302 C9H4F- 4 131.0303 -0.33
132.0255 C8H3FN- 3 132.0255 -0.05
134.0048 C7HFNO- 3 134.0048 0.29
134.0412 C8H5FN- 3 134.0412 0.34
135.0249 C3H3F2N3O- 6 135.025 -0.15
136.0201 C7H3FNO- 3 136.0204 -2.25
138.0161 C7H2F2N- 3 138.0161 0.03
138.0349 C10H4N- 3 138.0349 0.14
142.0301 C9H4NO- 3 142.0298 1.79
143.011 C7HN3O- 3 143.0125 -10.76
145.0293 C4H4FN3O2- 5 145.0293 -0.35
146.0222 C6H3F3N- 2 146.0223 -1.03
154.011 C7H2F2NO- 3 154.011 0.25
155.0191 C7H3F2NO- 3 155.0188 1.65
155.0378 C10H5NO- 3 155.0377 0.77
156.0455 C10H6NO- 3 156.0455 0.1
158.0224 C7H3F3N- 3 158.0223 0.88
158.0411 C10H5FN- 4 158.0412 -0.37
159.0245 C5H3F2N3O- 6 159.025 -3.09
160.038 C7H5F3N- 2 160.038 0.04
161.9997 C8HFNO2- 4 161.9997 0
162.0169 C6H3F3NO- 3 162.0172 -1.85
163.0365 C10H5F2- 4 163.0365 0.02
166.0109 C8H2F2NO- 3 166.011 -0.32
166.0299 C11H4NO- 3 166.0298 0.42
173.0093 C7H2F3NO- 4 173.0094 -0.76
173.0484 C10H7NO2- 3 173.0482 0.93
174.0179 C7H3F3NO- 3 174.0172 3.64
174.036 C10H5FNO- 3 174.0361 -0.12
175.0251 C7H4F3NO- 3 175.025 0.59
176.009 C7H3F3O2- 7 176.0091 -0.23
178.0476 C10H6F2N- 3 178.0474 0.97
179.0314 C10H5F2O- 5 179.0314 0.07
180.0268 C9H4F2NO- 3 180.0266 0.79
182.006 C8H2F2NO2- 3 182.0059 0.36
183.0427 C10H6F3- 5 183.0427 0.21
184.0378 C9H5F3N- 4 184.038 -1.08
185.0094 C8H2F3NO- 4 185.0094 0.14
185.0218 C9H4F3O- 6 185.022 -0.7
186.0172 C8H3F3NO- 4 186.0172 -0.25
186.036 C11H5FNO- 4 186.0361 -0.16
187.0439 C11H6FNO- 4 187.0439 0.02
190.012 C7H3F3NO2- 3 190.0121 -0.94
192.0265 C10H4F2NO- 4 192.0266 -0.83
194.0418 C10H6F2NO- 4 194.0423 -2.52
198.0533 C10H7F3N- 4 198.0536 -1.65
199.0269 C11H5NO3- 3 199.0275 -2.83
199.0376 C10H6F3O- 5 199.0376 0.09
202.0122 C8H3F3NO2- 3 202.0121 0.49
204.0278 C8H5F3NO2- 3 204.0278 -0.16
205.0233 C7H4F3N2O2- 3 205.023 1.21
206.007 C7H3F3NO3- 3 206.0071 -0.17
206.0424 C11H6F2NO- 4 206.0423 0.6
211.0374 C11H6F3O- 4 211.0376 -1.15
212.0326 C10H5F3NO- 3 212.0329 -1.12
222.0376 C11H6F2NO2- 2 222.0372 1.79
225.0403 C11H6F3NO- 2 225.0407 -1.6
226.0486 C11H7F3NO- 2 226.0485 0.24
227.0564 C11H8F3NO- 1 227.0563 0.18
228.0285 C10H5F3NO2- 2 228.0278 3.03
230.0436 C10H7F3NO2- 2 230.0434 0.57
242.0437 C11H7F3NO2- 1 242.0434 1
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
50.0035 67910.4 62
55.0189 586375.9 536
65.9986 260431.3 238
68.9958 73778.9 67
70.9939 43740 40
74.0037 75191.7 68
76.0193 33048.7 30
86.9887 37270.3 34
87.0114 107818.6 98
89.9985 39642.2 36
92.9957 20103.5 18
93.0095 16086.3 14
98.0037 99343.4 90
100.0194 20457.7 18
106.0099 103252.1 94
107.0176 30688.3 28
108.9908 17972.5 16
110.0047 13538.6 12
111.0002 12028.7 11
113.9985 154738.3 141
114.0161 24662.7 22
114.0346 12689.7 11
116.0141 19051.2 17
118.0099 299385.2 274
118.0302 16078.1 14
123.0124 22674.3 20
126.0161 233848.6 214
131.0009 10199.1 9
131.0302 108530.1 99
132.0255 22717.4 20
134.0048 318241.7 291
134.0412 26242.6 24
135.0249 16522.8 15
136.0201 11031.6 10
138.0161 145554.3 133
138.0349 114965.8 105
142.0301 11825.8 10
143.011 94317.5 86
145.0293 20864.3 19
146.0222 22855.6 20
154.011 288548.6 264
155.0191 27739.1 25
155.0378 17125.4 15
156.0455 85688.5 78
158.0224 31736.6 29
158.0411 82497.1 75
159.0245 68447.9 62
160.038 1086356.2 994
161.9997 223417.1 204
162.0169 11493.2 10
163.0365 61869.5 56
166.0109 51605.9 47
166.0299 97598.4 89
173.0093 29981.2 27
173.0484 14027.4 12
174.0179 13975.3 12
174.036 55872.8 51
175.0251 105899.2 96
176.009 160866.2 147
178.0476 15310.8 14
179.0314 260767 238
180.0268 33040.8 30
182.006 1091365.1 999
183.0427 303187.4 277
184.0378 13209 12
185.0094 10755.6 9
185.0218 102046.2 93
186.0172 335444.9 307
186.036 700818.9 641
187.0439 30625.2 28
190.012 38385.4 35
192.0265 51308.8 46
194.0418 14795.1 13
198.0533 58648 53
199.0269 22736.9 20
199.0376 435504 398
202.0122 940618.7 861
204.0278 15228.8 13
205.0233 65843.4 60
206.007 90301.2 82
206.0424 356456.6 326
211.0374 21704.1 19
212.0326 37764.7 34
222.0376 83272.5 76
225.0403 19439.4 17
226.0486 533473.1 488
227.0564 34952.5 31
228.0285 17414.5 15
230.0436 18539.8 16
242.0437 22181.2 20
//
