ACCESSION: MSBNK-Eawag-EQ348805
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3488
CH$NAME: Isoxaflutole
CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12F3NO4S
CH$EXACT_MASS: 359.04391
CH$SMILES: O=C(c1c(onc1)C2CC2)c3ccc(cc3S(=O)(=O)C)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
CH$LINK: CAS
141112-29-0
CH$LINK: PUBCHEM
CID:84098
CH$LINK: INCHIKEY
OYIKARCXOQLFHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
75869
CH$LINK: COMPTOX
DTXSID5034723
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 360.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03xr-0920000000-5c10e46549621e7ebdd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.36
55.0178 C3H3O+ 1 55.0178 -0.38
57.0135 C3H2F+ 1 57.0135 0.09
58.995 C2H3S+ 1 58.995 -0.64
59.9665 COS+ 1 59.9664 0.22
62.9699 CFS+ 1 62.9699 0.07
62.99 CH3OS+ 1 62.9899 0.76
63.0227 C5H3+ 1 63.0229 -3.44
67.0179 C4H3O+ 1 67.0178 1.18
68.9792 C3HS+ 1 68.9793 -1.41
68.9946 CF3+ 1 68.9947 -0.89
69.0335 C4H5O+ 1 69.0335 0.42
70.0214 C4H3F+ 1 70.0213 0.43
74.9899 C2H3OS+ 1 74.9899 0.1
75.0041 C3HF2+ 1 75.0041 -0.44
75.0229 C6H3+ 1 75.0229 -0.75
77.0197 C3H3F2+ 1 77.0197 0.09
77.0385 C6H5+ 1 77.0386 -1.51
78.9848 CH3O2S+ 1 78.9848 0.04
79.0178 C5H3O+ 1 79.0178 -0.01
83.0292 C5H4F+ 1 83.0292 0.18
88.0119 C4H2F2+ 1 88.0119 0.36
89.0385 C7H5+ 1 89.0386 -0.75
90.0278 C4H4F2+ 1 90.0276 2.35
90.9991 C3HF2O+ 1 90.999 0.69
94.995 C5H3S+ 1 94.995 -0.29
95.0103 C3H2F3+ 1 95.0103 0.3
95.0291 C6H4F+ 1 95.0292 -0.16
95.0492 C6H7O+ 1 95.0491 0.83
96.0369 C6H5F+ 1 96.037 -0.83
97.008 C5H2FO+ 1 97.0084 -4.43
97.0108 C5H5S+ 1 97.0106 1.16
98.0159 C5H3FO+ 1 98.0162 -3.11
98.0189 C5H6S+ 1 98.0185 4.67
100.0119 C5H2F2+ 1 100.0119 -0.08
101.0198 C5H3F2+ 1 101.0197 0.86
102.0112 C4H3FO2+ 1 102.0112 0.6
103.0355 C5H5F2+ 1 103.0354 0.75
105.0337 C7H5O+ 1 105.0335 2.27
105.0449 C6H5N2+ 1 105.0447 1.67
107.0128 C6H3O2+ 1 107.0128 0.69
108.0029 C6H4S+ 1 108.0028 0.44
109.0449 C7H6F+ 1 109.0448 0.96
110.016 C6H3FO+ 1 110.0162 -2.04
112.0319 C6H5FO+ 1 112.0319 0.5
113.0198 C6H3F2+ 1 113.0197 0.59
113.0399 C6H6FO+ 1 113.0397 1.42
113.9934 C5H3FS+ 1 113.9934 0.17
114.0278 C6H4F2+ 1 114.0276 1.77
115.0013 C5H4FS+ 1 115.0012 0.91
115.0355 C6H5F2+ 1 115.0354 0.67
118.0225 C5H4F2O+ 1 118.0225 -0.19
119.0105 C5H2F3+ 1 119.0103 1.33
119.0293 C8H4F+ 1 119.0292 1.56
120.0182 C5H3F3+ 1 120.0181 0.87
121.0261 C5H4F3+ 1 121.026 0.9
123.0054 C4H2F3O+ 1 123.0052 1.34
123.0354 C3H9NO2S+ 1 123.0349 4.46
125.0197 C7H3F2+ 1 125.0197 -0.1
127.0355 C7H5F2+ 1 127.0354 0.84
128.027 C6H5FO2+ 1 128.0268 1.49
129.0147 C6H3F2O+ 1 129.0146 0.17
130.0227 C6H4F2O+ 1 130.0225 1.75
131.0306 C6H5F2O+ 1 131.0303 1.93
132.0182 C6H3F3+ 1 132.0181 0.86
133.026 C6H4F3+ 1 133.026 0.67
134.0338 C6H5F3+ 1 134.0338 -0.12
137.04 C8H6FO+ 1 137.0397 1.97
139.0014 C7H4FS+ 1 139.0012 1.11
139.0355 C8H5F2+ 1 139.0354 1.13
141.0147 C7H3F2O+ 1 141.0146 0.58
141.0259 C3H8FNO2S+ 1 141.0254 3.55
142.0226 C7H4F2O+ 1 142.0225 0.83
143.0105 C7H2F3+ 1 143.0103 1.32
143.0305 C7H5F2O+ 1 143.0303 1.07
143.9841 C8O3+ 2 143.9842 -0.31
144.0183 C7H3F3+ 1 144.0181 1.21
144.9919 C8HO3+ 2 144.992 -0.69
145.0261 C7H4F3+ 1 145.026 0.82
146.0173 C6H4F2O2+ 1 146.0174 -0.39
146.0339 C7H5F3+ 1 146.0338 0.64
147.0077 C8H3O3+ 2 147.0077 -0.14
147.0356 C2H10FNO3S+ 1 147.036 -2.75
147.0417 C7H6F3+ 1 147.0416 0.47
148.0131 C6H3F3O+ 1 148.0131 0.33
149.021 C6H4F3O+ 1 149.0209 1.1
151.9905 C7HFO3+ 2 151.9904 0.7
156.992 C9HO3+ 2 156.992 -0.26
158.0339 C8H5F3+ 1 158.0338 0.53
159.0418 C8H6F3+ 1 159.0416 1.06
160.0132 C7H3F3O+ 1 160.0131 1.06
161.021 C7H4F3O+ 1 161.0209 0.9
162.0288 C7H5F3O+ 1 162.0287 0.55
163.0369 C7H6F3O+ 1 163.0365 2.36
163.9903 C6H3F3S+ 2 163.9902 0.57
164.9982 C8H2FO3+ 2 164.9982 -0.23
166.0238 C6H5F3O2+ 1 166.0236 0.87
167.0314 C6H6F3O2+ 1 167.0314 -0.06
171.0076 C10H3O3+ 2 171.0077 -0.24
172.0132 C8H3F3O+ 1 172.0131 0.69
172.0237 C4H8F2NO2S+ 1 172.0238 -0.65
173.021 C8H4F3O+ 1 173.0209 0.95
173.0322 C4H9F2NO2S+ 1 173.0317 3.14
174.0165 C7H3F3NO+ 2 174.0161 1.93
174.029 C8H5F3O+ 1 174.0287 1.72
175.0367 C8H6F3O+ 1 175.0365 1.05
176.0079 C7H3F3O2+ 1 176.008 -0.43
176.9982 C9H2FO3+ 2 176.9982 -0.16
177.0158 C7H4F3O2+ 1 177.0158 0.22
178.0238 C7H5F3O2+ 1 178.0236 0.76
179.0138 C7H6F3S+ 2 179.0137 0.6
181.0472 C7H8F3O2+ 1 181.0471 0.77
183.0418 C10H6F3+ 1 183.0416 1.25
188.0082 C8H3F3O2+ 2 188.008 1.19
189.0159 C8H4F3O2+ 2 189.0158 0.79
192.0265 C7H5F3NO2+ 2 192.0267 -0.93
192.9932 C9H2FO4+ 2 192.9932 -0.02
194.0186 C7H5F3O3+ 2 194.0185 0.36
195.0087 C7H6F3OS+ 2 195.0086 0.37
195.0267 C7H6F3O3+ 3 195.0264 1.82
195.9802 C6H3F3O2S+ 1 195.98 0.58
203.0313 C9H6F3O2+ 2 203.0314 -0.64
203.9855 C10HFO4+ 2 203.9853 0.6
204.0145 C4H8F2NO4S+ 1 204.0137 4.16
204.993 C10H2FO4+ 3 204.9932 -0.94
206.0188 C8H5F3O3+ 3 206.0185 1.26
207.9801 C7H3F3O2S+ 2 207.98 0.16
219.9803 C8H3F3O2S+ 1 219.98 1.11
220.9881 C8H4F3O2S+ 1 220.9879 0.99
235.0035 C9H6F3O2S+ 3 235.0035 0.08
235.061 C13H8F3N+ 2 235.0603 2.83
238.0483 C6H13F3O4S+ 2 238.0481 0.61
250.9987 C9H6F3O3S+ 2 250.9984 0.93
283.0249 C10H10F3O4S+ 2 283.0246 0.95
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
50.0151 37410.6 1
51.0229 65975.6 3
53.0022 110656.5 5
55.0178 121217.2 5
57.0135 70200.5 3
58.995 39043.7 1
59.9665 131269 6
62.9699 147101.3 6
62.99 1505356.8 70
63.0227 119283 5
67.0179 29617.7 1
68.9792 124722 5
68.9946 75334.6 3
69.0335 1023455.1 47
70.0214 269817.8 12
74.9899 34485 1
75.0041 88168.5 4
75.0229 149911.1 7
77.0197 23103.4 1
77.0385 25098.8 1
78.9848 351476.8 16
79.0178 469328 21
83.0292 461558 21
88.0119 27264.9 1
89.0385 30562.5 1
90.0278 30335.6 1
90.9991 139759 6
94.995 277565.6 12
95.0103 62155.6 2
95.0291 22237.2 1
95.0492 39049.6 1
96.0369 28661.8 1
97.008 22420.2 1
97.0108 299415.3 14
98.0159 24679.4 1
98.0189 115183.8 5
100.0119 36967.8 1
101.0198 3706432.8 173
102.0112 25362.1 1
103.0355 63669.9 2
105.0337 25523.9 1
105.0449 62598.6 2
107.0128 21803.5 1
108.0029 666186.4 31
109.0449 6122788.5 286
110.016 753113.3 35
112.0319 1052541.9 49
113.0198 350742 16
113.0399 29420.6 1
113.9934 81192.6 3
114.0278 249717.3 11
115.0013 2508595.2 117
115.0355 194008.9 9
118.0225 117151.4 5
119.0105 360318.7 16
119.0293 99053.3 4
120.0182 3431847 160
121.0261 1087104.2 50
123.0054 59472.9 2
123.0354 91143.7 4
125.0197 211088.1 9
127.0355 2927211.2 137
128.027 102933.8 4
129.0147 2292466.5 107
130.0227 24959.5 1
131.0306 98562.9 4
132.0182 8346878.5 390
133.026 2089042.6 97
134.0338 73142.8 3
137.04 28958.1 1
139.0014 196272.9 9
139.0355 524038.8 24
141.0147 3667847.5 171
141.0259 569134.9 26
142.0226 251596.6 11
143.0105 188798.6 8
143.0305 753318.6 35
143.9841 129951.1 6
144.0183 1116857.6 52
144.9919 1854632.4 86
145.0261 969039.8 45
146.0173 164648.4 7
146.0339 91607.8 4
147.0077 534571.2 25
147.0356 615576.4 28
147.0417 102512.8 4
148.0131 396595.5 18
149.021 5507525.5 257
151.9905 36490.3 1
156.992 4248362 198
158.0339 36479.8 1
159.0418 2531703.8 118
160.0132 8945590 418
161.021 6847565.5 320
162.0288 2105485.2 98
163.0369 23906.9 1
163.9903 4905592 229
164.9982 7243775.5 339
166.0238 1229104.6 57
167.0314 468360.2 21
171.0076 82250.8 3
172.0132 5156346 241
172.0237 341793.8 15
173.021 1132214.4 52
173.0322 324878.9 15
174.0165 502001.2 23
174.029 62992.3 2
175.0367 1168243 54
175.9903 332274.3125 15
176.0079 319975 14
176.9982 3053476.5 142
177.0158 1347813.9 63
178.0238 1096224.1 51
179.0138 1605504.9 75
181.0472 59944.4 2
183.0418 72090.7 3
188.0082 315618.3 14
189.0159 6680725.5 312
192.0265 32528.9 1
192.9932 4195411 196
194.0186 120950 5
195.0087 102618.7 4
195.0267 111065.9 5
195.9802 764836.4 35
203.0313 37330.5 1
203.9855 341252.2 15
204.0145 110051.4 5
204.993 261210 12
206.0188 1713392.8 80
207.9801 32821.5 1
219.9803 21343698 999
220.9881 3856154.2 180
235.0035 22742.5 1
235.061 21761.4 1
238.0483 22100.9 1
250.9987 8894660 416
283.0249 36942.1 1
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