ACCESSION: MSBNK-LCSB-LU040154
RECORD_TITLE: Hydroxyflutamide; LC-ESI-QFT; MS2; CE: 60; 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 4476
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4471
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 131295403.959
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: splash10-0a4i-2490000000-b1745dfc06208abd33d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.34
62.9888 CFO2- 1 62.9888 -0.49
63.0114 C4HN- 1 63.0114 -0.25
63.9955 C4O- 1 63.9955 0.58
64.0067 C3N2- 1 64.0067 -0.48
65.0145 C3HN2- 1 65.0145 -0.36
65.9985 C3NO- 1 65.9985 0.08
68.0142 C3H2NO- 1 68.0142 0.27
70.0098 C3HFN- 1 70.0099 -0.91
70.9939 C3FO- 1 70.9939 0.22
74.0037 C5N- 2 74.0036 0.51
76.0192 C5H2N- 1 76.0193 -1.31
77.0145 C4HN2- 2 77.0145 0.1
79.0063 C4HNO- 1 79.0064 -1.25
84.0017 C4HFO- 3 84.0017 0.36
84.9969 C3FNO- 2 84.9969 -0.42
86.9888 C3FO2- 2 86.9888 0.16
87.0115 C6HN- 2 87.0114 0.25
89.0145 C5HN2- 2 89.0145 -0.25
89.9985 C5NO- 2 89.9985 0.08
91.0064 C5HNO- 2 91.0064 -0.08
92.0143 C5H2NO- 2 92.0142 0.92
93.0094 C4HN2O- 2 93.0094 -0.09
94.0099 C5HFN- 2 94.0099 0.87
95.0051 C4FN2- 2 95.0051 0.14
96.997 C4FNO- 2 96.9969 0.26
101.0145 C6HN2- 2 101.0145 0.26
103.0063 C6HNO- 2 103.0064 -0.13
106.995 C3HF2O2- 3 106.995 -0.33
107.0177 C6H2FN- 3 107.0177 0.1
110.0048 C5HFNO- 3 110.0048 0.41
110.9999 C4FN2O- 2 111 -0.7
113.9988 C7NO- 2 113.9985 2.54
115.0063 C7HNO- 2 115.0064 -0.83
117.0095 C6HN2O- 2 117.0094 0.19
119.025 C6H3N2O- 2 119.0251 -0.51
120.0092 C6H2NO2- 2 120.0091 1.09
121.0208 C6H2FN2- 3 121.0207 0.23
122.0048 C6HFNO- 3 122.0048 -0.07
123.0126 C6H2FNO- 3 123.0126 0.02
129.0158 C6H3F2O- 3 129.0157 0.57
131.001 C7HNO2- 2 131.0013 -2.32
134.0047 C7HFNO- 3 134.0048 -0.62
135.0126 C7H2FNO- 3 135.0126 0.2
137.0043 C7H2FO2- 3 137.0044 -1.16
137.0155 C6H2FN2O- 3 137.0157 -0.85
137.9996 C6HFNO2- 3 137.9997 -0.45
138.9949 C5FN2O2- 2 138.9949 -0.29
139.0239 C7H3F2N- 3 139.0239 0.16
148.0076 C7HFN2O- 3 148.0078 -1.41
151.0075 C7H2FNO2- 3 151.0075 -0.28
154.011 C7H2F2NO- 3 154.011 -0.24
155.0189 C7H3F2NO- 3 155.0188 0.27
159.0301 C7H4F3N- 1 159.0301 0.03
160.0377 C7H5F3N- 1 160.038 -1.48
162.017 C6H3F3NO- 2 162.0172 -1.1
165.0105 C7H2FN2O2- 4 165.0106 -0.31
175.025 C7H4F3NO- 3 175.025 -0.02
176.009 C7H3F3O2- 3 176.0091 -0.23
202.0125 C8H3F3NO2- 3 202.0121 1.62
205.023 C7H4F3N2O2- 3 205.023 -0.28
206.0069 C7H3F3NO3- 3 206.0071 -0.54
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
50.0036 163441.1 5
62.9888 36646 1
63.0114 194307.1 6
63.9955 78564.3 2
64.0067 31268.1 1
65.0145 177675.4 5
65.9985 2918417.5 96
68.0142 159585.9 5
70.0098 44057.7 1
70.9939 1021125.7 33
74.0037 835603.2 27
76.0192 51911.4 1
77.0145 488744.1 16
79.0063 59017.3 1
84.0017 41112 1
84.9969 72066.5 2
86.9888 1814908.4 60
87.0115 263464.9 8
89.0145 198635.6 6
89.9985 358375.3 11
91.0064 217517.9 7
92.0143 119854.9 3
93.0094 580713.2 19
94.0099 37499.5 1
95.0051 161792.5 5
96.997 77542.5 2
101.0145 489343.2 16
103.0063 115156.3 3
106.995 81925.7 2
107.0177 324655 10
110.0048 115976.9 3
110.9999 295424.3 9
113.9988 319494.5 10
115.0063 304338.8 10
117.0095 136264.8 4
119.025 363085.9 12
120.0092 35648.6 1
121.0208 78414.1 2
122.0048 43425.1 1
123.0126 333517.8 11
129.0158 40199 1
131.001 37084.7 1
134.0047 72139.6 2
135.0126 580029.3 19
137.0043 45183.2 1
137.0155 115856.3 3
137.9996 95385.2 3
138.9949 136385.8 4
139.0239 36444.8 1
148.0076 75855.3 2
151.0075 205076.5 6
154.011 310459.6 10
155.0189 1365466.4 45
159.0301 454146.3 15
160.0377 39824.7 1
162.017 97445.2 3
165.0105 1075602.8 35
175.025 8414223 278
176.009 253806.1 8
202.0125 34078 1
205.023 30200326 999
206.0069 725857.4 24
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