ACCESSION: MSBNK-Eawag-EQ348807
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0fc3-4900000000-9ea0aba2553e5854c385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.0041 CHF2+ 1 51.0041 0.73
51.023 C4H3+ 1 51.0229 0.46
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.37
55.0179 C3H3O+ 1 55.0178 1.25
57.0136 C3H2F+ 1 57.0135 0.79
57.9873 C2H2S+ 1 57.9872 1.85
58.995 C2H3S+ 1 58.995 0.89
59.0292 C3H4F+ 1 59.0292 0.26
59.9665 COS+ 1 59.9664 1.05
61.0073 C5H+ 1 61.0073 0.55
62.0151 C5H2+ 1 62.0151 0.62
62.97 CFS+ 1 62.9699 1.02
62.99 CH3OS+ 1 62.9899 0.92
63.023 C5H3+ 1 63.0229 0.85
65.0386 C5H5+ 1 65.0386 0.98
66.0464 C5H6+ 1 66.0464 -0.18
67.018 C4H3O+ 1 67.0178 2.22
67.9893 C3O2+ 1 67.9893 0.73
68.0057 C4HF+ 1 68.0057 0.45
68.9794 C3HS+ 1 68.9793 0.47
68.9947 CF3+ 1 68.9947 0.56
69.0136 C4H2F+ 1 69.0135 0.95
69.0335 C4H5O+ 1 69.0335 0.56
70.0214 C4H3F+ 1 70.0213 0.58
70.995 C3H3S+ 1 70.995 0.03
71.0292 C4H4F+ 1 71.0292 0.78
74.0151 C6H2+ 1 74.0151 0.12
75.0041 C3HF2+ 1 75.0041 0.23
75.0229 C6H3+ 1 75.0229 0.31
77.0021 C5HO+ 1 77.0022 -0.79
77.0197 C3H3F2+ 1 77.0197 -0.69
77.0386 C6H5+ 1 77.0386 0.17
78.0464 C6H6+ 1 78.0464 -0.15
78.9849 CH3O2S+ 1 78.9848 0.55
79.0179 C5H3O+ 1 79.0178 0.62
80.0257 C5H4O+ 1 80.0257 0.17
80.0494 C5H6N+ 1 80.0495 -1.44
81.0136 C5H2F+ 1 81.0135 0.68
81.0335 C5H5O+ 1 81.0335 0.6
81.9872 C4H2S+ 1 81.9872 0.82
82.0026 C2HF3+ 1 82.0025 0.9
82.0213 C5H3F+ 1 82.0213 0.25
83.0292 C5H4F+ 1 83.0292 0.54
84.0029 C4H4S+ 1 84.0028 1.4
84.0371 C5H5F+ 1 84.037 1.43
86.9701 C3FS+ 1 86.9699 2
87.023 C7H3+ 1 87.0229 1.07
87.9778 C3HFS+ 1 87.9778 1.02
88.012 C4H2F2+ 1 88.0119 1.39
88.9856 C3H2FS+ 1 88.9856 0.39
89.0199 C4H3F2+ 1 89.0197 1.54
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 1.09
90.9991 C3HF2O+ 1 90.999 0.69
92.0257 C6H4O+ 1 92.0257 0.58
92.9795 C5HS+ 1 92.9793 1.43
92.9948 C3F3+ 1 92.9947 1.71
93.0136 C6H2F+ 1 93.0135 1.35
94.0214 C6H3F+ 1 94.0213 1.07
94.9951 C5H3S+ 1 94.995 0.97
95.0492 C6H7O+ 1 95.0491 0.83
96.0029 C5H4S+ 1 96.0028 1.22
96.037 C6H5F+ 1 96.037 0
97.0083 C5H2FO+ 1 97.0084 -0.71
97.0109 C5H5S+ 1 97.0106 3.12
97.0449 C6H6F+ 1 97.0448 0.67
98.0151 C8H2+ 1 98.0151 0.39
99.0041 C5HF2+ 1 99.0041 0.17
99.023 C8H3+ 1 99.0229 1.25
100.0121 C5H2F2+ 1 100.0119 1.82
101.0198 C5H3F2+ 1 101.0197 1.06
101.9934 C4H3FS+ 1 101.9934 0.38
102.0276 C5H4F2+ 1 102.0276 -0.08
102.0466 C8H6+ 1 102.0464 2.34
103.0355 C5H5F2+ 1 103.0354 0.84
105.0137 C7H2F+ 1 105.0135 1.95
105.0339 C7H5O+ 1 105.0335 3.99
105.0448 C6H5N2+ 1 105.0447 0.72
106.0025 C4HF3+ 1 106.0025 -0.06
106.9762 C3HF2S+ 1 106.9762 0.43
107.0102 C4H2F3+ 1 107.0103 -1.04
107.0292 C7H4F+ 1 107.0292 0.05
108.0029 C6H4S+ 1 108.0028 0.62
109.0449 C7H6F+ 1 109.0448 1.15
110.0161 C6H3FO+ 1 110.0162 -1.13
111.0243 C6H4FO+ 1 111.0241 1.9
112.012 C6H2F2+ 1 112.0119 0.64
112.032 C6H5FO+ 1 112.0319 0.94
112.9857 C5H2FS+ 1 112.9856 0.83
113.0198 C6H3F2+ 1 113.0197 0.86
113.0398 C6H6FO+ 1 113.0397 1.07
113.9935 C5H3FS+ 1 113.9934 0.96
114.0277 C6H4F2+ 1 114.0276 1.16
115.0014 C5H4FS+ 1 115.0012 1.08
115.0355 C6H5F2+ 1 115.0354 0.93
117.0143 C5H3F2O+ 1 117.0146 -2.63
118.0026 C5HF3+ 1 118.0025 1.3
119.0105 C5H2F3+ 1 119.0103 1.33
119.0294 C8H4F+ 1 119.0292 1.72
120.0182 C5H3F3+ 1 120.0181 0.95
121.0261 C5H4F3+ 1 121.026 0.9
123.0047 C4H2F3O+ 1 123.0052 -4.19
123.0354 C3H9NO2S+ 1 123.0349 4.46
124.0122 C7H2F2+ 1 124.0119 2.03
124.0183 C9H2N+ 2 124.0182 0.92
125.0199 C7H3F2+ 1 125.0197 1.18
125.9934 C6H3FS+ 1 125.9934 0.15
127.0355 C7H5F2+ 1 127.0354 1
128.0071 C6H2F2O+ 1 128.0068 1.93
128.0269 C6H5FO2+ 1 128.0268 0.79
128.0621 C10H8+ 1 128.0621 0.69
129.0144 C6H3F2O+ 1 129.0146 -2.07
130.0227 C6H4F2O+ 1 130.0225 1.67
131.0304 C6H5F2O+ 1 131.0303 0.86
132.0183 C6H3F3+ 1 132.0181 1.09
132.9921 C7HO3+ 2 132.992 0.45
133.0261 C6H4F3+ 1 133.026 1.27
133.0452 C9H6F+ 1 133.0448 2.74
134.0339 C6H5F3+ 1 134.0338 1.15
136.967 C4F3S+ 1 136.9667 2.03
138.0276 C8H4F2+ 1 138.0276 0.52
139.0013 C7H4FS+ 1 139.0012 0.46
139.0355 C8H5F2+ 1 139.0354 0.84
139.0542 C11H7+ 1 139.0542 0.17
140.0495 C10H6N+ 2 140.0495 0.32
141.0148 C7H3F2O+ 1 141.0146 0.8
141.026 C3H8FNO2S+ 1 141.0254 3.98
142.0228 C7H4F2O+ 1 142.0225 2.02
143.0105 C7H2F3+ 1 143.0103 1.32
143.0303 C7H5F2O+ 1 143.0303 0.37
143.9841 C8O3+ 2 143.9842 -0.45
144.0183 C7H3F3+ 1 144.0181 1.14
144.9919 C6H3F2S+ 2 144.9918 0.66
145.0261 C7H4F3+ 1 145.026 0.96
145.9834 C5H3FO2S+ 1 145.9832 1.16
146.0333 C7H5F3+ 1 146.0338 -3.19
147.0071 C6H5F2S+ 2 147.0075 -2.68
147.0252 C6H5F2O2+ 1 147.0252 -0.36
147.0354 C2H10FNO3S+ 2 147.036 -3.77
148.0133 C6H3F3O+ 1 148.0131 1.62
149.021 C6H4F3O+ 1 149.0209 0.9
151.0355 C9H5F2+ 1 151.0354 0.64
154.0655 C11H8N+ 1 154.0651 2.17
156.992 C9HO3+ 2 156.992 -0.32
158.034 C8H5F3+ 1 158.0338 1.29
159.0052 C7H2F3O+ 1 159.0052 0.09
159.0253 C7H5F2O2+ 1 159.0252 0.49
160.0132 C7H3F3O+ 1 160.0131 0.93
161.021 C7H4F3O+ 1 161.0209 0.9
162.0289 C7H5F3O+ 1 162.0287 1.04
162.9825 C8FO3+ 2 162.9826 -0.6
163.9903 C8HFO3+ 2 163.9904 -0.57
164.9982 C8H2FO3+ 2 164.9982 -0.6
165.0265 C2H9F2NO3S+ 1 165.0266 -0.25
169.026 C9H4F3+ 1 169.026 0.47
172.0132 C8H3F3O+ 1 172.0131 1.04
172.0244 C4H8F2NO2S+ 2 172.0238 3.24
173.021 C8H4F3O+ 1 173.0209 0.83
173.0323 C4H9F2NO2S+ 1 173.0317 3.71
174.0164 C7H3F3NO+ 2 174.0161 1.75
174.9827 C9FO3+ 2 174.9826 0.47
175.0367 C8H6F3O+ 1 175.0365 1.17
175.9905 C9HFO3+ 2 175.9904 0.32
176.0082 C7H3F3O2+ 1 176.008 1.16
177.0159 C7H4F3O2+ 1 177.0158 0.68
179.0138 C7H6F3S+ 2 179.0137 0.6
189.0156 C8H4F3O2+ 1 189.0158 -0.9
192.0269 C7H5F3NO2+ 3 192.0267 1.15
194.0187 C7H5F3O3+ 3 194.0185 0.62
195.0266 C7H6F3O3+ 3 195.0264 1.26
195.9804 C6H3F3O2S+ 1 195.98 1.86
203.9855 C10HFO4+ 2 203.9853 0.74
204.0142 C4H8F2NO4S+ 1 204.0137 2.84
204.9933 C10H2FO4+ 2 204.9932 0.62
219.9805 C8H3F3O2S+ 1 219.98 1.93
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
50.0151 414336.6 48
51.0041 152546 17
51.023 197162.3 22
53.0023 287508.1 33
53.0386 180157.1 20
53.9975 64567.3 7
55.0179 24334.6 2
57.0136 829835.1 96
57.9873 59112.9 6
58.995 101323.9 11
59.0292 111523.9 12
59.9665 320363.2 37
61.0073 67223.1 7
62.0151 326168.1 37
62.97 223079.8 25
62.99 1158734.5 134
63.023 3505320.2 407
65.0386 122596.6 14
66.0464 172096.6 20
67.018 17485.8 2
67.9893 68754.5 7
68.0057 96915.7 11
68.9794 1459516.5 169
68.9947 369924.6 43
69.0136 94040.2 10
69.0335 238063.7 27
70.0214 2477507.2 287
70.995 106583.6 12
71.0292 249489.4 29
74.0151 479191.1 55
75.0041 1288606.9 149
75.0229 7072747 822
77.0021 142840.9 16
77.0197 111485.4 12
77.0386 190191.5 22
78.0464 153256.8 17
78.9849 171877.7 19
79.0179 1052466.1 122
80.0257 92738.8 10
80.0494 24417.1 2
81.0136 311850.8 36
81.0335 59096.4 6
81.9872 166138.1 19
82.0026 98656.5 11
82.0213 206390.4 23
83.0292 3397332.2 394
84.0029 65691.2 7
84.0371 28100.2 3
86.9701 19841.5 2
87.023 61724.1 7
87.9778 72558.7 8
88.012 143178.7 16
88.9856 77302.8 8
89.0199 62833.4 7
89.0386 453625.1 52
90.0465 76234.9 8
90.9991 239342.3 27
92.0257 57838.2 6
92.9795 98871.4 11
92.9948 54190.7 6
93.0136 184959.6 21
94.0214 2436027.5 283
94.9951 5307691 616
95.0492 527008.6 61
96.0029 143622.4 16
96.037 228197.3 26
97.0083 95925.4 11
97.0109 432214.9 50
97.0449 60069.1 6
98.0151 220893.7 25
99.0041 221121.9 25
99.023 1044419.9 121
100.0121 190936.6 22
101.0198 8327094.5 967
101.9934 83238.9 9
102.0276 36795 4
102.0466 19706.9 2
103.0355 34226.7 3
105.0137 15998 1
105.0339 18148 2
105.0448 269721.4 31
106.0025 33330.8 3
106.9762 81558.9 9
107.0102 31318.1 3
107.0292 186992.6 21
108.0029 689492.6 80
109.0449 3397393.2 394
110.0161 488130.6 56
111.0243 121631.8 14
112.012 361759.4 42
112.032 1572528.8 182
112.9857 168181.9 19
113.0198 1030472.9 119
113.0398 174581.1 20
113.9935 1112281.2 129
114.0277 473467.8 55
115.0014 1561891.1 181
115.0355 121098.1 14
117.0143 17585 2
118.0026 92300.4 10
119.0105 1675318.9 194
119.0294 193487.6 22
120.0182 3093360.8 359
121.0261 488491.6 56
123.0047 59599.9 6
123.0354 439778 51
124.0122 205147.8 23
124.0183 18572.3 2
125.0199 8593958 999
125.9934 119209 13
127.0355 2425902.5 281
128.0071 76452 8
128.0269 172791.9 20
128.0621 69641.4 8
129.0144 373693.3 43
130.0227 75370 8
131.0304 176602.5 20
132.0183 5978132 694
132.9921 200050.9 23
133.0261 576214.8 66
133.0452 65630.6 7
134.0339 139332.5 16
136.967 23548.1 2
138.0276 25136.7 2
139.0013 155799.2 18
139.0355 17420.2 2
139.0542 58873.3 6
140.0495 30552.2 3
141.0148 1798428.9 209
141.026 1793686 208
142.0228 239941.5 27
143.0105 7275928.5 845
143.0303 831243.3 96
143.9841 441883.3 51
144.0183 2960522.8 344
144.9919 242737.4 28
145.0261 1914077 222
145.9834 155720.2 18
146.0333 17352.5 2
147.0071 68196.5 7
147.0252 19293.2 2
147.0354 220755.5 25
148.0133 22641.4 2
149.021 228968.2 26
151.0355 64861.4 7
154.0655 20633.4 2
156.992 1662565.5 193
158.034 23458.3 2
159.0052 134055.3 15
159.0253 162092.9 18
160.0132 813420.5 94
161.021 836940.8 97
162.0289 3028044 351
162.9825 194529.1 22
163.9903 1873052.5 217
164.9982 215206 25
165.0265 21250 2
169.026 33414.4 3
172.0132 382165.4 44
172.0244 492339.6 57
173.021 34677.2 4
173.0323 67081.2 7
174.0164 785788.8 91
174.9827 103322.6 12
175.0367 18762.3 2
175.9905 100088.8 11
176.0082 1099536.4 127
177.0159 175371.4 20
179.0138 72223.8 8
189.0156 27848.3 3
192.0269 107954.9 12
194.0187 194675.2 22
195.0266 228346.6 26
195.9804 174904.9 20
203.9855 20589 2
204.0142 202456.6 23
204.9933 157175.8 18
219.9805 131898.3 15
//
