ACCESSION: MSBNK-LCSB-LU016155
RECORD_TITLE: Flutamide; 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 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 4302
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4299
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 159589785.3594
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: splash10-0il0-0920000000-06fe638011dc0b90d6ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.02
62.9888 CFO2- 1 62.9888 0.29
63.0114 C4HN- 1 63.0114 -0.68
65.0146 C3HN2- 1 65.0145 1.36
65.9985 C3NO- 1 65.9985 -0.07
68.0144 C3H2NO- 2 68.0142 2.39
68.9958 CF3- 1 68.9958 0.93
70.9939 C3FO- 1 70.9939 0.89
74.0036 C5N- 1 74.0036 0.05
76.0193 C5H2N- 2 76.0193 0.17
77.0145 C4HN2- 1 77.0145 -0.2
86.0037 C6N- 2 86.0036 1.01
86.9889 C3FO2- 2 86.9888 0.79
87.0114 C6HN- 2 87.0114 -0.52
89.0146 C5HN2- 2 89.0145 1.04
89.9985 C5NO- 2 89.9985 -0.26
91.0191 C6H3O- 2 91.0189 2.13
92.014 C5H2NO- 2 92.0142 -1.58
92.9957 C3F3- 1 92.9958 -0.94
93.0096 C4HN2O- 2 93.0094 1.45
94.0099 C5HFN- 2 94.0099 0.8
98.0038 C7N- 2 98.0036 1.35
101.0145 C6HN2- 2 101.0145 -0.04
103.0064 C6HNO- 2 103.0064 0.61
106.0099 C6HFN- 2 106.0099 0.28
107.0178 C6H2FN- 2 107.0177 0.72
110.0049 C5HFNO- 3 110.0048 0.81
110.9883 C5FO2- 2 110.9888 -4.47
111.0001 C4FN2O- 2 111 0.79
111.0054 C6HF2- 2 111.0052 1.96
113.9985 C7NO- 2 113.9985 -0.36
114.0161 C5H2F2N- 2 114.0161 0.1
115.0064 C7HNO- 2 115.0064 0.41
116.0141 C7H2NO- 2 116.0142 -0.34
118.0099 C7HFN- 2 118.0099 0.55
121.0206 C6H2FN2- 2 121.0207 -1.61
123.0127 C6H2FNO- 3 123.0126 1.07
126.0161 C6H2F2N- 2 126.0161 -0.16
134.0048 C7HFNO- 3 134.0048 0.16
135.0126 C7H2FNO- 3 135.0126 0.19
136.0205 C7H3FNO- 3 136.0204 0.43
138.016 C7H2F2N- 2 138.0161 -0.54
139.0238 C7H3F2N- 2 139.0239 -0.95
140.0317 C7H4F2N- 2 140.0317 -0.27
143.0114 C7H2F3- 1 143.0114 0.04
146.0052 C8HFNO- 4 146.0048 2.9
146.0224 C6H3F3N- 1 146.0223 0.95
151.0076 C7H2FNO2- 3 151.0075 0.73
154.011 C7H2F2NO- 3 154.011 0.06
155.0189 C7H3F2NO- 3 155.0188 0.27
156.0269 C7H4F2NO- 3 156.0266 1.76
159.0301 C7H4F3N- 1 159.0301 -0.15
160.0379 C7H5F3N- 1 160.038 -0.13
161.9997 C8HFNO2- 3 161.9997 -0.06
162.017 C6H3F3NO- 2 162.0172 -1.16
165.0103 C7H2FN2O2- 3 165.0106 -1.56
166.011 C8H2F2NO- 3 166.011 0.09
174.0169 C7H3F3NO- 2 174.0172 -1.75
175.0251 C7H4F3NO- 3 175.025 0.03
176.0091 C7H3F3O2- 2 176.0091 0.08
182.0059 C8H2F2NO2- 3 182.0059 0.16
185.0583 C10H8F3- 1 185.0584 -0.11
186.0172 C8H3F3NO- 3 186.0172 0.05
190.0121 C7H3F3NO2- 2 190.0121 -0.4
202.0122 C8H3F3NO2- 2 202.0121 0.09
205.023 C7H4F3N2O2- 2 205.023 -0.15
206.0071 C7H3F3NO3- 3 206.0071 0.04
214.0119 C9H3F3NO2- 1 214.0121 -1.12
229.036 C10H6F3NO2- 1 229.0356 1.5
229.0718 C11H10F3NO- 1 229.072 -1.01
230.007 C9H3F3NO3- 1 230.0071 -0.06
244.0106 C9H3F3N2O3- 1 244.0101 2.1
259.0339 C10H6F3N2O3- 1 259.0336 1.02
275.0647 C11H10F3N2O3- 1 275.0649 -0.57
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0035 118734.6 16
62.9888 48102.1 6
63.0114 24199.7 3
65.0146 43334.2 6
65.9985 769336.6 108
68.0144 17256.4 2
68.9958 25781.4 3
70.9939 175603.9 24
74.0036 157804.6 22
76.0193 62459.6 8
77.0145 22642.3 3
86.0037 47723.7 6
86.9889 154979.5 21
87.0114 142302.9 19
89.0146 25830.4 3
89.9985 101513 14
91.0191 25296.7 3
92.014 25784.2 3
92.9957 35298.7 4
93.0096 68070.1 9
94.0099 80157.4 11
98.0038 81630.8 11
101.0145 44542.1 6
103.0064 38680.1 5
106.0099 335398.6 47
107.0178 110546.3 15
110.0049 20989.9 2
110.9883 24156.7 3
111.0001 54272.3 7
111.0054 17729.3 2
113.9985 423463.3 59
114.0161 111861.2 15
115.0064 62089.1 8
116.0141 79905.3 11
118.0099 342774.7 48
121.0206 18395.7 2
123.0127 84222.3 11
126.0161 851948.1 119
134.0048 1233529.5 173
135.0126 69625.7 9
136.0205 93373.5 13
138.016 123523.8 17
139.0238 36583.9 5
140.0317 40797.9 5
143.0114 325443.6 45
146.0052 19291.4 2
146.0224 152626.9 21
151.0076 21718.9 3
154.011 1522932.1 213
155.0189 246518.8 34
156.0269 31250.6 4
159.0301 276429.4 38
160.0379 7113126 999
161.9997 998138.8 140
162.017 52949.6 7
165.0103 96102.2 13
166.011 164781.3 23
174.0169 83800.9 11
175.0251 968963.2 136
176.0091 233687.2 32
182.0059 5998153.5 842
185.0583 56468 7
186.0172 2307757.8 324
190.0121 52217.7 7
202.0122 4942066.5 694
205.023 1011758.5 142
206.0071 142101.2 19
214.0119 20433.6 2
229.036 40139.3 5
229.0718 64739.9 9
230.007 62593.2 8
244.0106 27492 3
259.0339 143641.8 20
275.0647 30090.9 4
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