ACCESSION: MSBNK-LCSB-LU040156
RECORD_TITLE: Hydroxyflutamide; 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 401
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 4449
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4447
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Hydroxyflutamide
CH$NAME: 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H11F3N2O4
CH$EXACT_MASS: 292.0671
CH$SMILES: CC(C)(O)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
CH$LINK: CAS
5394-20-7
CH$LINK: KEGG
C14204
CH$LINK: PUBCHEM
CID:91649
CH$LINK: INCHIKEY
YPQLFJODEKMJEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82752
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 16.807 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 291.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0598
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 121376373.6797
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: splash10-06g0-9700000000-82c42a286ae89bdf51de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.57
58.9939 C2FO- 1 58.9939 0.88
62.0037 C4N- 1 62.0036 1.64
62.9888 CFO2- 1 62.9888 -0.25
63.0114 C4HN- 1 63.0114 -0.19
63.9955 C4O- 1 63.9955 0.69
64.0067 C3N2- 1 64.0067 0.59
64.0193 C4H2N- 1 64.0193 0.3
65.0034 C4HO- 1 65.0033 1.45
65.0146 C3HN2- 1 65.0145 0.46
65.9986 C3NO- 1 65.9985 0.2
68.0142 C3H2NO- 1 68.0142 0.05
68.9959 CF3- 1 68.9958 1.81
70.0099 C3HFN- 1 70.0099 1.05
70.9939 C3FO- 1 70.9939 0.33
74.0037 C5N- 2 74.0036 0.51
75.0114 C5HN- 1 75.0114 -0.36
76.0192 C5H2N- 1 76.0193 -0.51
77.0145 C4HN2- 2 77.0145 0.1
79.0064 C4HNO- 2 79.0064 0.29
84.0017 C4HFO- 3 84.0017 -0.19
84.997 C3FNO- 2 84.9969 0.57
86.0036 C6N- 2 86.0036 -0.36
86.9888 C3FO2- 2 86.9888 0.51
87.0115 C6HN- 2 87.0114 0.25
89.0145 C5HN2- 2 89.0145 -0.17
89.9986 C5NO- 2 89.9985 0.25
91.0063 C5HNO- 2 91.0064 -0.33
92.0141 C5H2NO- 2 92.0142 -0.57
93.0094 C4HN2O- 2 93.0094 -0.09
94.0099 C5HFN- 2 94.0099 0.95
94.9939 C5FO- 2 94.9939 -0.15
95.0052 C4FN2- 2 95.0051 1.51
96.9971 C4FNO- 2 96.9969 1.84
101.0145 C6HN2- 3 101.0145 -0.42
101.9986 C6NO- 2 101.9985 0.38
103.0064 C6HNO- 2 103.0064 0.54
105.0219 C6H3NO- 2 105.022 -1.06
106.0099 C6HFN- 2 106.0099 0.73
106.9949 C3HF2O2- 3 106.995 -0.69
107.0177 C6H2FN- 3 107.0177 0.25
108.0018 C6HFO- 3 108.0017 0.6
110.0048 C5HFNO- 3 110.0048 0.13
111.0001 C4FN2O- 2 111 0.46
113.9985 C7NO- 2 113.9985 -0.07
115.0064 C7HNO- 2 115.0064 0.03
119.0176 C7H2FN- 3 119.0177 -0.43
119.0249 C6H3N2O- 2 119.0251 -1.16
122.0049 C6HFNO- 3 122.0048 0.81
122.0247 C6H4NO2- 2 122.0248 -0.36
123.0127 C6H2FNO- 3 123.0126 0.71
128.0079 C6H2F2O- 3 128.0079 -0.41
130.9957 C2H2F3O3- 3 130.9962 -3.15
131.0012 C7HNO2- 2 131.0013 -0.69
134.0048 C7HFNO- 3 134.0048 0.4
135.0127 C7H2FNO- 3 135.0126 1.1
137.0046 C7H2FO2- 3 137.0044 1.4
137.0159 C6H2FN2O- 4 137.0157 1.71
138 C6HFNO2- 4 137.9997 1.99
138.9951 C5FN2O2- 2 138.9949 1.47
139.0239 C7H3F2N- 3 139.0239 0.27
143.0186 C6H3F2NO- 3 143.0188 -1.41
148.008 C7HFN2O- 4 148.0078 0.86
151.0076 C7H2FNO2- 4 151.0075 0.83
154.011 C7H2F2NO- 3 154.011 0.25
155.0189 C7H3F2NO- 3 155.0188 0.47
158.0224 C7H3F3N- 2 158.0223 0.49
159.0301 C7H4F3N- 1 159.0301 0.03
160.0383 C7H5F3N- 2 160.038 1.85
162.0172 C6H3F3NO- 2 162.0172 -0.16
165.0107 C7H2FN2O2- 4 165.0106 0.53
175.0251 C7H4F3NO- 3 175.025 0.07
176.0091 C7H3F3O2- 3 176.0091 -0.06
190.012 C7H3F3NO2- 3 190.0121 -0.62
205.023 C7H4F3N2O2- 3 205.023 -0.06
206.0069 C7H3F3NO3- 3 206.0071 -0.91
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
50.0035 533685.6 171
58.9939 16804.5 5
62.0037 30241.9 9
62.9888 32089.6 10
63.0114 208107.4 67
63.9955 77268 24
64.0067 28605 9
64.0193 63105 20
65.0034 28571.5 9
65.0146 230699.7 74
65.9986 3101812.5 999
68.0142 89550.6 28
68.9959 25366.3 8
70.0099 17664.8 5
70.9939 1015205.2 326
74.0037 763402.8 245
75.0114 15044.7 4
76.0192 30766.8 9
77.0145 61186.3 19
79.0064 24225.3 7
84.0017 28254 9
84.997 53071 17
86.0036 55203 17
86.9888 541940.3 174
87.0115 2350339.2 756
89.0145 93700.4 30
89.9986 414722.2 133
91.0063 94487 30
92.0141 73374.9 23
93.0094 209983 67
94.0099 23207.4 7
94.9939 20373.1 6
95.0052 25041.5 8
96.9971 13962.2 4
101.0145 76368.5 24
101.9986 26685.1 8
103.0064 133471.4 42
105.0219 42815.7 13
106.0099 108581.5 34
106.9949 53583.1 17
107.0177 642891.8 207
108.0018 34321.4 11
110.0048 143139.1 46
111.0001 121004.8 38
113.9985 1129384.8 363
115.0064 261379.7 84
119.0176 52920.6 17
119.0249 22264.3 7
122.0049 13814.9 4
122.0247 15552.7 5
123.0127 435951.6 140
128.0079 26887.8 8
130.9957 20386.2 6
131.0012 37414.8 12
134.0048 497114 160
135.0127 126473 40
137.0046 29493.3 9
137.0159 63073.8 20
138 33915.9 10
138.9951 22701.1 7
139.0239 124691.8 40
143.0186 21406.5 6
148.008 30379.5 9
151.0076 45875.5 14
154.011 475090.8 153
155.0189 702287.4 226
158.0224 48876.2 15
159.0301 680558.9 219
160.0383 22412.1 7
162.0172 174982.1 56
165.0107 92024.9 29
175.0251 2130249.2 686
176.0091 185396.7 59
190.012 20689.8 6
205.023 853000.2 274
206.0069 39092.6 12
//
