ACCESSION: MSBNK-LCSB-LU040155
RECORD_TITLE: Hydroxyflutamide; 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 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 4446
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4442
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 123483260.5254
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: splash10-0a6r-6940000000-aa24873ee7fb1e1b819f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.49
58.9939 C2FO- 1 58.9939 0.23
62.0036 C4N- 1 62.0036 -0.27
62.9888 CFO2- 1 62.9888 0.05
63.0115 C4HN- 1 63.0114 0.06
63.9955 C4O- 1 63.9955 0.46
64.0068 C3N2- 1 64.0067 1.06
64.0192 C4H2N- 1 64.0193 -0.41
65.0034 C4HO- 1 65.0033 1.21
65.0146 C3HN2- 1 65.0145 0.7
65.9986 C3NO- 1 65.9985 0.2
68.0142 C3H2NO- 1 68.0142 0.16
68.996 CF3- 1 68.9958 3.58
70.0098 C3HFN- 1 70.0099 -0.48
70.9939 C3FO- 1 70.9939 0.54
74.0036 C5N- 1 74.0036 0.3
75.0112 C5HN- 1 75.0114 -3.31
76.0193 C5H2N- 2 76.0193 0.1
77.0145 C4HN2- 2 77.0145 0.1
79.0064 C4HNO- 2 79.0064 0.2
84.0016 C4HFO- 3 84.0017 -0.91
84.9969 C3FNO- 2 84.9969 -0.15
86.0037 C6N- 2 86.0036 0.35
86.9888 C3FO2- 2 86.9888 0.42
87.0115 C6HN- 2 87.0114 0.25
89.0146 C5HN2- 2 89.0145 0.35
89.9986 C5NO- 2 89.9985 0.5
91.0064 C5HNO- 2 91.0064 0.68
92.0141 C5H2NO- 2 92.0142 -0.41
93.0095 C4HN2O- 2 93.0094 0.24
94.0099 C5HFN- 2 94.0099 0.14
94.9939 C5FO- 2 94.9939 0.25
95.005 C4FN2- 2 95.0051 -1.06
96.997 C4FNO- 2 96.9969 1.13
101.0146 C6HN2- 2 101.0145 0.41
101.9985 C6NO- 2 101.9985 -0.14
103.0064 C6HNO- 2 103.0064 0.39
105.022 C6H3NO- 2 105.022 0.18
106.01 C6HFN- 2 106.0099 1.81
106.9951 C3HF2O2- 3 106.995 0.67
107.0177 C6H2FN- 3 107.0177 0.03
108.0018 C6HFO- 3 108.0017 1.17
110.0048 C5HFNO- 3 110.0048 -0.08
111 C4FN2O- 2 111 -0.15
113.9986 C7NO- 2 113.9985 0.4
115.0064 C7HNO- 2 115.0064 0.16
117.0094 C6HN2O- 2 117.0094 -0.14
119.0178 C7H2FN- 3 119.0177 1.43
119.0251 C6H3N2O- 2 119.0251 0.51
120.0092 C6H2NO2- 2 120.0091 0.78
121.0209 C6H2FN2- 3 121.0207 0.99
122.0048 C6HFNO- 3 122.0048 0.49
123.0126 C6H2FNO- 3 123.0126 0.02
129.0159 C6H3F2O- 3 129.0157 1.52
130.9956 C2H2F3O3- 3 130.9962 -4.09
131.0012 C7HNO2- 2 131.0013 -0.57
134.0049 C7HFNO- 3 134.0048 0.75
135.0126 C7H2FNO- 3 135.0126 0.42
137.0043 C7H2FO2- 3 137.0044 -1.27
137.0157 C6H2FN2O- 3 137.0157 0.49
137.9998 C6HFNO2- 3 137.9997 0.66
138.995 C5FN2O2- 2 138.9949 0.48
139.0237 C7H3F2N- 3 139.0239 -1.82
143.0188 C6H3F2NO- 3 143.0188 -0.13
145.0043 C7HN2O2- 2 145.0044 -0.01
148.0083 C7HFN2O- 4 148.0078 2.92
151.0076 C7H2FNO2- 4 151.0075 0.32
154.011 C7H2F2NO- 3 154.011 0.35
155.0189 C7H3F2NO- 3 155.0188 0.37
158.0222 C7H3F3N- 1 158.0223 -0.67
159.0301 C7H4F3N- 1 159.0301 0.03
160.0379 C7H5F3N- 1 160.038 -0.43
162.0173 C6H3F3NO- 3 162.0172 0.32
165.0105 C7H2FN2O2- 4 165.0106 -0.31
175.025 C7H4F3NO- 3 175.025 -0.02
176.009 C7H3F3O2- 3 176.0091 -0.32
190.0119 C7H3F3NO2- 3 190.0121 -1.5
205.023 C7H4F3N2O2- 3 205.023 0.01
206.0071 C7H3F3NO3- 3 206.0071 0.35
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0035 305670.9 42
58.9939 21621.4 3
62.0036 38849.5 5
62.9888 45567.7 6
63.0115 346562.7 48
63.9955 83991.1 11
64.0068 32553.4 4
64.0192 34017.8 4
65.0034 32869.2 4
65.0146 249254.5 34
65.9986 3936278.5 548
68.0142 126537.7 17
68.996 16723.2 2
70.0098 24312.8 3
70.9939 1355765.8 188
74.0036 903876.5 125
75.0112 14256.8 1
76.0193 45387.9 6
77.0145 267883.9 37
79.0064 60057.1 8
84.0016 46925.3 6
84.9969 84658.7 11
86.0037 15970 2
86.9888 1339419.2 186
87.0115 1155269.4 160
89.0146 169723.3 23
89.9986 562217.1 78
91.0064 182866.7 25
92.0141 132240.5 18
93.0095 416854 58
94.0099 46737.6 6
94.9939 46490.9 6
95.005 89795.5 12
96.997 37471.8 5
101.0146 281623.8 39
101.9985 31322.1 4
103.0064 142195.1 19
105.022 30228.3 4
106.01 33458.4 4
106.9951 94487.2 13
107.0177 642240.3 89
108.0018 16876.3 2
110.0048 177479.4 24
111 283377.4 39
113.9986 789239.6 109
115.0064 441300.6 61
117.0094 87340.8 12
119.0178 21306.6 2
119.0251 186995.7 26
120.0092 34414.7 4
121.0209 51458.3 7
122.0048 43384.7 6
123.0126 549049.4 76
129.0159 48254.2 6
130.9956 35258.8 4
131.0012 64940.1 9
134.0049 223709 31
135.0126 399634.9 55
137.0043 65864.7 9
137.0157 124792.1 17
137.9998 74412.6 10
138.995 48116 6
139.0237 89931.8 12
143.0188 34126.4 4
145.0043 18110.6 2
148.0083 81420.2 11
151.0076 119282.7 16
154.011 494206.2 68
155.0189 1418660.9 197
158.0222 16768.4 2
159.0301 971341.7 135
160.0379 40059.6 5
162.0173 196600.9 27
165.0105 529380.2 73
175.025 6936471.5 966
176.009 362089.9 50
190.0119 31177.8 4
205.023 7168566.5 999
206.0071 248456.2 34
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