ACCESSION: MSBNK-LCSB-LU016156
RECORD_TITLE: Flutamide; 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 161
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4299
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4298
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flutamide
CH$NAME: 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11F3N2O3
CH$EXACT_MASS: 276.0722
CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
CH$LINK: CAS
37209-54-4
CH$LINK: KEGG
C07653
CH$LINK: PUBCHEM
CID:3397
CH$LINK: INCHIKEY
MKXKFYHWDHIYRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3280
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 17.509 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 275.0649
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0649
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 162247847.1953
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: splash10-0gx0-1900000000-e6a99499e93b66744f9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.33
62.9888 CFO2- 1 62.9888 0.47
63.0115 C4HN- 1 63.0114 0.11
65.0145 C3HN2- 1 65.0145 -0.05
65.9986 C3NO- 1 65.9985 0.28
68.0144 C3H2NO- 2 68.0142 2.51
68.9958 CF3- 1 68.9958 0.38
70.9939 C3FO- 1 70.9939 0.35
74.0036 C5N- 1 74.0036 0.16
76.0193 C5H2N- 2 76.0193 0.68
86.0037 C6N- 2 86.0036 0.39
86.9888 C3FO2- 2 86.9888 0.62
87.0115 C6HN- 2 87.0114 0.09
89.0149 C5HN2- 2 89.0145 3.69
89.9986 C5NO- 2 89.9985 0.5
91.0191 C6H3O- 2 91.0189 1.79
92.0143 C5H2NO- 2 92.0142 0.83
92.9958 C3F3- 1 92.9958 0.04
93.0095 C4HN2O- 2 93.0094 0.39
94.0098 C5HFN- 2 94.0099 -0.42
98.0037 C7N- 2 98.0036 0.65
103.0063 C6HNO- 2 103.0064 -0.57
106.0099 C6HFN- 2 106.0099 0.28
107.0178 C6H2FN- 2 107.0177 0.72
110.0051 C5HFNO- 3 110.0048 2.89
110.9888 C5FO2- 2 110.9888 0.54
111.0005 C4FN2O- 2 111 4.3
111.0052 C6HF2- 2 111.0052 0.1
113.9985 C7NO- 2 113.9985 -0.15
114.0161 C5H2F2N- 2 114.0161 0.36
115.0062 C7HNO- 2 115.0064 -1.18
116.0142 C7H2NO- 2 116.0142 0.38
116.996 C5F3- 1 116.9958 1.92
118.0099 C7HFN- 2 118.0099 0.42
123.0126 C6H2FNO- 3 123.0126 0.32
126.0161 C6H2F2N- 2 126.0161 0.26
134.0048 C7HFNO- 3 134.0048 0.28
135.0129 C7H2FNO- 4 135.0126 2.45
136.0205 C7H3FNO- 3 136.0204 0.77
137.9996 C6HFNO2- 3 137.9997 -0.9
138.016 C7H2F2N- 2 138.0161 -0.32
139 C7HF2O- 3 139.0001 -0.47
139.0239 C7H3F2N- 2 139.0239 0.03
140.0317 C7H4F2N- 2 140.0317 0.06
143.0114 C7H2F3- 1 143.0114 0.14
146.0048 C8HFNO- 3 146.0048 0.28
146.0224 C6H3F3N- 1 146.0223 0.85
154.011 C7H2F2NO- 3 154.011 0.35
155.0188 C7H3F2NO- 3 155.0188 -0.12
159.0302 C7H4F3N- 1 159.0301 0.24
160.038 C7H5F3N- 1 160.038 0.26
161.9997 C8HFNO2- 3 161.9997 0.41
162.0169 C6H3F3NO- 2 162.0172 -2.01
165.0105 C7H2FN2O2- 3 165.0106 -0.63
166.0111 C8H2F2NO- 3 166.011 0.46
174.0176 C7H3F3NO- 3 174.0172 2.29
175.0251 C7H4F3NO- 3 175.025 0.55
176.0093 C7H3F3O2- 2 176.0091 1.47
182.006 C8H2F2NO2- 3 182.0059 0.58
185.0588 C10H8F3- 1 185.0584 2.2
186.0172 C8H3F3NO- 3 186.0172 0.14
202.0122 C8H3F3NO2- 2 202.0121 0.47
205.0233 C7H4F3N2O2- 2 205.023 1.34
214.012 C9H3F3NO2- 1 214.0121 -0.48
229.0357 C10H6F3NO2- 1 229.0356 0.23
230.0064 C9H3F3NO3- 1 230.0071 -3.04
244.0102 C9H3F3N2O3- 1 244.0101 0.17
259.0333 C10H6F3N2O3- 1 259.0336 -1.22
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0036 109413.7 37
62.9888 53470.3 18
63.0115 22943.7 7
65.0145 32610.9 11
65.9986 853701.6 291
68.0144 15595.8 5
68.9958 67204.3 22
70.9939 170085.2 58
74.0036 187684.1 64
76.0193 198816.1 67
86.0037 189269.1 64
86.9888 71087.2 24
87.0115 321202.7 109
89.0149 18794.4 6
89.9986 128037.9 43
91.0191 16840.8 5
92.0143 18205.8 6
92.9958 235137.1 80
93.0095 45445.9 15
94.0098 141803.2 48
98.0037 277823.6 94
103.0063 21727.6 7
106.0099 874136.9 298
107.0178 90514.4 30
110.0051 21738.5 7
110.9888 44240.9 15
111.0005 27475.3 9
111.0052 33395.2 11
113.9985 759976.9 259
114.0161 125825.7 42
115.0062 33713.3 11
116.0142 118645.3 40
116.996 16752.5 5
118.0099 548907.6 187
123.0126 81538.6 27
126.0161 1129399.2 385
134.0048 1463632.8 499
135.0129 24783.7 8
136.0205 44857.6 15
137.9996 19281.2 6
138.016 174614.3 59
139 62074.6 21
139.0239 30168.4 10
140.0317 45649.2 15
143.0114 620277 211
146.0048 52681.1 17
146.0224 67765.4 23
154.011 1083092.8 369
155.0188 93241.8 31
159.0302 161530.6 55
160.038 2927361.8 999
161.9997 877747.9 299
162.0169 45433.7 15
165.0105 20229.7 6
166.0111 178399.8 60
174.0176 35296.8 12
175.0251 355224.8 121
176.0093 106461.2 36
182.006 2374017.8 810
185.0588 18696.3 6
186.0172 975872.5 333
202.0122 895044.1 305
205.0233 124210.3 42
214.012 43330.4 14
229.0357 17626.6 6
230.0064 15576.8 5
244.0102 33407.3 11
259.0333 35156.3 11
//
