ACCESSION: MSBNK-LCSB-LU016154
RECORD_TITLE: Flutamide; 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 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 4297
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4293
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 138353833.0059
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: splash10-0udi-0890000000-c14c0478b84f4cf84254
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.41
63.0114 C4HN- 1 63.0114 -0.43
65.0145 C3HN2- 1 65.0145 -0.28
65.9985 C3NO- 1 65.9985 0.16
68.0143 C3H2NO- 1 68.0142 1.61
70.9939 C3FO- 1 70.9939 0.35
74.0037 C5N- 2 74.0036 0.88
77.0146 C4HN2- 2 77.0145 0.6
86.9888 C3FO2- 2 86.9888 0
87.0114 C6HN- 2 87.0114 -1.05
89.0147 C5HN2- 2 89.0145 2.07
89.9986 C5NO- 2 89.9985 0.16
91.019 C6H3O- 2 91.0189 0.2
92.0142 C5H2NO- 2 92.0142 0.08
93.0095 C4HN2O- 2 93.0094 0.47
94.0099 C5HFN- 2 94.0099 0.23
101.0146 C6HN2- 2 101.0145 0.87
103.0064 C6HNO- 2 103.0064 0.17
106.0098 C6HFN- 2 106.0099 -0.29
107.0177 C6H2FN- 2 107.0177 0.22
110.0047 C5HFNO- 3 110.0048 -0.86
111.0001 C4FN2O- 2 111 0.93
113.9984 C7NO- 2 113.9985 -0.96
114.0161 C5H2F2N- 2 114.0161 -0.1
115.0065 C7HNO- 2 115.0064 1.28
116.014 C7H2NO- 2 116.0142 -1.92
118.0099 C7HFN- 2 118.0099 0.49
119.0251 C6H3N2O- 2 119.0251 0.18
123.0123 C6H2FNO- 3 123.0126 -2.59
126.0161 C6H2F2N- 2 126.0161 -0.16
134.0047 C7HFNO- 3 134.0048 -0.18
135.0127 C7H2FNO- 3 135.0126 0.52
136.0206 C7H3FNO- 3 136.0204 0.99
137.9998 C6HFNO2- 3 137.9997 0.64
138.0158 C7H2F2N- 2 138.0161 -1.87
139.0003 C7HF2O- 3 139.0001 1.5
143.0116 C7H2F3- 1 143.0114 1.1
146.0223 C6H3F3N- 1 146.0223 0.11
151.0075 C7H2FNO2- 3 151.0075 0.22
154.011 C7H2F2NO- 3 154.011 0.06
155.0189 C7H3F2NO- 3 155.0188 0.47
159.0301 C7H4F3N- 1 159.0301 -0.34
160.0379 C7H5F3N- 1 160.038 -0.13
161.9997 C8HFNO2- 3 161.9997 -0.06
162.017 C6H3F3NO- 2 162.0172 -1.54
165.0106 C7H2FN2O2- 3 165.0106 0.38
166.0109 C8H2F2NO- 3 166.011 -0.46
171.0136 C7H3F2NO2- 3 171.0137 -0.66
173.0095 C7H2F3NO- 3 173.0094 0.87
174.0171 C7H3F3NO- 3 174.0172 -0.52
175.025 C7H4F3NO- 3 175.025 -0.15
176.0091 C7H3F3O2- 2 176.0091 0.34
182.0059 C8H2F2NO2- 3 182.0059 0.16
185.0582 C10H8F3- 1 185.0584 -0.6
186.0172 C8H3F3NO- 3 186.0172 -0.03
187.0373 C9H6F3O- 2 187.0376 -1.74
190.0121 C7H3F3NO2- 2 190.0121 -0.08
191.0201 C7H4F3NO2- 2 191.02 0.9
198.0008 C8H2F2NO3- 3 198.0008 -0.34
201.0536 C10H8F3O- 1 201.0533 1.77
202.0122 C8H3F3NO2- 2 202.0121 0.09
204.015 C7H3F3N2O2- 2 204.0152 -0.84
205.0229 C7H4F3N2O2- 2 205.023 -0.45
206.007 C7H3F3NO3- 3 206.0071 -0.48
229.0719 C11H10F3NO- 1 229.072 -0.34
230.0067 C9H3F3NO3- 1 230.0071 -1.38
232.0098 C8H3F3N2O3- 2 232.0101 -1.41
232.0598 C10H9F3NO2- 1 232.0591 3.21
259.0336 C10H6F3N2O3- 1 259.0336 -0.04
275.0649 C11H10F3N2O3- 1 275.0649 0.1
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
50.0036 46941.6 2
63.0114 20174.1 1
65.0145 21090.7 1
65.9985 549781.4 29
68.0143 32184.1 1
70.9939 121189.9 6
74.0037 137198.4 7
77.0146 117717.2 6
86.9888 282282.7 15
87.0114 43226.8 2
89.0147 40299.1 2
89.9986 64288.1 3
91.019 41560.3 2
92.0142 59436.3 3
93.0095 89672.7 4
94.0099 40412.1 2
101.0146 84585.8 4
103.0064 36758.4 1
106.0098 85212.8 4
107.0177 61239.3 3
110.0047 19921.2 1
111.0001 36950.9 1
113.9984 101844.2 5
114.0161 33325.9 1
115.0065 52405.5 2
116.014 20916.4 1
118.0099 144126.6 7
119.0251 33175.8 1
123.0123 39175.5 2
126.0161 405502.7 21
134.0047 475072.7 25
135.0127 97308.4 5
136.0206 110263.5 5
137.9998 26164.2 1
138.0158 31172.6 1
139.0003 32276.1 1
143.0116 77883.1 4
146.0223 192613.6 10
151.0075 53683.4 2
154.011 1303233.9 69
155.0189 232677.7 12
159.0301 222766.5 11
160.0379 8645030 459
161.9997 608837.4 32
162.017 58077 3
165.0106 182339.8 9
166.0109 63596.7 3
171.0136 139860 7
173.0095 21113.5 1
174.0171 238737.2 12
175.025 1616061.8 85
176.0091 230590.7 12
182.0059 7483990.5 398
185.0582 119621.9 6
186.0172 2685947.5 142
187.0373 32595.6 1
190.0121 327259.1 17
191.0201 128888.7 6
198.0008 29392.5 1
201.0536 23855.9 1
202.0122 18782876 999
204.015 42653.1 2
205.0229 5886342.5 313
206.007 542403.4 28
229.0719 532686.2 28
230.0067 36072.6 1
232.0098 110318.2 5
232.0598 37870.1 2
259.0336 209505.9 11
275.0649 984439.5 52
//
