ACCESSION: MSBNK-Eawag-EQ348806
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-03di-1900000000-d3367387df56d90d6f4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0041 CHF2+ 1 51.0041 0.34
51.0229 C4H3+ 1 51.0229 -0.13
53.0023 C3HO+ 1 53.0022 1.49
53.0386 C4H5+ 1 53.0386 1.01
53.9974 C2NO+ 1 53.9974 -0.74
55.0179 C3H3O+ 1 55.0178 0.52
57.0134 C3H2F+ 1 57.0135 -1.31
58.9951 C2H3S+ 1 58.995 1.23
59.0292 C3H4F+ 1 59.0292 -0.08
59.9664 COS+ 1 59.9664 -0.28
62.0152 C5H2+ 1 62.0151 1.43
62.97 CFS+ 1 62.9699 0.7
62.9899 CH3OS+ 1 62.9899 0.44
63.0229 C5H3+ 1 63.0229 -0.42
65.0385 C5H5+ 1 65.0386 -0.87
66.0101 C4H2O+ 1 66.01 0.82
66.0464 C5H6+ 1 66.0464 0.13
67.0177 C4H3O+ 1 67.0178 -1.66
67.9894 C3O2+ 1 67.9893 1.17
68.0058 C4HF+ 1 68.0057 1.18
68.9793 C3HS+ 1 68.9793 0.04
68.9946 CF3+ 1 68.9947 -0.45
69.0335 C4H5O+ 1 69.0335 0.42
70.0213 C4H3F+ 1 70.0213 0.15
70.995 C3H3S+ 1 70.995 0.46
71.0291 C4H4F+ 1 71.0292 -0.49
73.0085 C3H2FO+ 1 73.0084 0.69
75.004 C3HF2+ 1 75.0041 -1.37
75.0229 C6H3+ 1 75.0229 -0.09
76.012 C3H2F2+ 1 76.0119 0.95
77.0022 C5HO+ 1 77.0022 -0.14
77.0197 C3H3F2+ 1 77.0197 -0.95
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 -0.28
78.9848 CH3O2S+ 1 78.9848 0.17
79.0178 C5H3O+ 1 79.0178 0.11
80.0494 C5H6N+ 1 80.0495 -0.32
81.0133 C5H2F+ 1 81.0135 -2.28
81.0335 C5H5O+ 1 81.0335 -0.39
81.9872 C4H2S+ 1 81.9872 -0.03
82.0213 C5H3F+ 1 82.0213 0.13
83.0292 C5H4F+ 1 83.0292 0.18
88.012 C4H2F2+ 1 88.0119 0.93
88.9856 C3H2FS+ 1 88.9856 -0.18
89.0197 C4H3F2+ 1 89.0197 -0.37
89.0387 C7H5+ 1 89.0386 1.05
90.0278 C4H4F2+ 1 90.0276 2.58
90.0465 C7H6+ 1 90.0464 1.43
90.9991 C3HF2O+ 1 90.999 1.02
94.0214 C6H3F+ 1 94.0213 0.96
94.9951 C5H3S+ 1 94.995 0.66
95.0103 C3H2F3+ 1 95.0103 0.2
95.0292 C6H4F+ 1 95.0292 0.48
95.0492 C6H7O+ 1 95.0491 0.2
96.0028 C5H4S+ 1 96.0028 -0.23
96.037 C6H5F+ 1 96.037 0.11
97.0108 C5H5S+ 1 97.0106 1.88
97.0449 C6H6F+ 1 97.0448 1.08
98.016 C5H3FO+ 1 98.0162 -2.8
98.0188 C5H6S+ 1 98.0185 3.03
99.004 C5HF2+ 1 99.0041 -1.24
99.0233 C8H3+ 1 99.0229 3.47
100.012 C5H2F2+ 1 100.0119 0.62
101.0198 C5H3F2+ 1 101.0197 0.76
101.9936 C4H3FS+ 1 101.9934 1.66
102.0276 C5H4F2+ 1 102.0276 0.31
103.0354 C5H5F2+ 1 103.0354 0.46
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 1.1
106.9763 C3HF2S+ 1 106.9762 1.65
107.01 C4H2F3+ 1 107.0103 -3
107.0131 C6H3O2+ 1 107.0128 3.31
107.0293 C7H4F+ 1 107.0292 1.36
108.0028 C6H4S+ 1 108.0028 0.25
109.0449 C7H6F+ 1 109.0448 0.87
110.016 C6H3FO+ 1 110.0162 -2.58
111.0242 C6H4FO+ 1 111.0241 0.73
112.0319 C6H5FO+ 1 112.0319 0.5
113.0198 C6H3F2+ 1 113.0197 0.24
113.0397 C6H6FO+ 1 113.0397 0.27
113.9935 C5H3FS+ 1 113.9934 0.52
114.0276 C6H4F2+ 1 114.0276 0.81
115.0013 C5H4FS+ 1 115.0012 0.73
115.0354 C6H5F2+ 1 115.0354 -0.2
117.0145 C5H3F2O+ 1 117.0146 -1
118.0226 C5H4F2O+ 1 118.0225 0.91
119.0104 C5H2F3+ 1 119.0103 1
119.0293 C8H4F+ 1 119.0292 0.88
120.0182 C5H3F3+ 1 120.0181 0.62
121.026 C5H4F3+ 1 121.026 0.65
123.0055 C4H2F3O+ 1 123.0052 2.23
123.0353 C3H9NO2S+ 1 123.0349 3.65
124.012 C7H2F2+ 1 124.0119 0.58
125.0198 C7H3F2+ 1 125.0197 0.86
125.9935 C6H3FS+ 1 125.9934 0.47
126.0278 C7H4F2+ 1 126.0276 1.84
127.0355 C7H5F2+ 1 127.0354 0.68
128.0064 C6H2F2O+ 1 128.0068 -3.07
128.0269 C6H5FO2+ 1 128.0268 0.63
128.0621 C10H8+ 1 128.0621 0.38
129.0146 C6H3F2O+ 1 129.0146 -0.29
130.0225 C6H4F2O+ 1 130.0225 0.6
131.0305 C6H5F2O+ 1 131.0303 1.47
132.0182 C6H3F3+ 1 132.0181 0.79
133.026 C6H4F3+ 1 133.026 0.44
134.0339 C6H5F3+ 1 134.0338 0.62
137.0398 C8H6FO+ 1 137.0397 0.73
139.0013 C7H4FS+ 1 139.0012 0.75
139.0355 C8H5F2+ 1 139.0354 0.63
139.0543 C11H7+ 1 139.0542 0.67
141.0147 C7H3F2O+ 1 141.0146 0.51
141.0259 C3H8FNO2S+ 1 141.0254 3.55
142.0226 C7H4F2O+ 1 142.0225 0.97
143.0105 C7H2F3+ 1 143.0103 1.18
143.0304 C7H5F2O+ 1 143.0303 0.79
144.0183 C7H3F3+ 1 144.0181 0.93
144.9919 C6H3F2S+ 2 144.9918 0.66
145.0261 C7H4F3+ 1 145.026 0.75
145.9834 C5H3FO2S+ 1 145.9832 0.96
146.0172 C6H4F2O2+ 1 146.0174 -1.28
146.0339 C7H5F3+ 1 146.0338 0.64
147.0077 C8H3O3+ 2 147.0077 0.2
147.0253 C6H5F2O2+ 1 147.0252 0.66
147.0354 C2H10FNO3S+ 2 147.036 -3.77
147.0415 C7H6F3+ 1 147.0416 -0.69
148.0131 C6H3F3O+ 1 148.0131 0.47
149.021 C6H4F3O+ 1 149.0209 0.9
151.0357 C9H5F2+ 1 151.0354 1.9
151.9904 C7HFO3+ 2 151.9904 -0.29
155.0609 C4H13NO3S+ 1 155.0611 -0.94
156.992 C9HO3+ 2 156.992 -0.26
158.0343 C8H5F3+ 1 158.0338 3.06
159.0055 C7H2F3O+ 1 159.0052 1.91
159.0255 C7H5F2O2+ 1 159.0252 1.81
159.0418 C8H6F3+ 1 159.0416 0.87
160.0132 C7H3F3O+ 1 160.0131 0.93
161.021 C7H4F3O+ 1 161.0209 0.77
162.0288 C7H5F3O+ 1 162.0287 0.74
162.9825 C8FO3+ 2 162.9826 -0.42
163.0364 C7H6F3O+ 1 163.0365 -0.65
163.9903 C6H3F3S+ 2 163.9902 0.44
164.9982 C8H2FO3+ 2 164.9982 -0.42
166.0238 C6H5F3O2+ 1 166.0236 0.93
167.0313 C6H6F3O2+ 1 167.0314 -0.96
171.0078 C10H3O3+ 3 171.0077 0.76
172.0132 C8H3F3O+ 1 172.0131 0.63
172.0241 C4H8F2NO2S+ 2 172.0238 1.73
173.0211 C8H4F3O+ 1 173.0209 1.3
173.0323 C4H9F2NO2S+ 1 173.0317 3.6
174.0164 C7H3F3NO+ 2 174.0161 1.7
175.0366 C8H6F3O+ 1 175.0365 0.48
175.9904 C9HFO3+ 2 175.9904 -0.02
176.0081 C7H3F3O2+ 1 176.008 0.82
176.9983 C9H2FO3+ 2 176.9982 0.12
177.0159 C7H4F3O2+ 1 177.0158 0.39
178.0237 C7H5F3O2+ 1 178.0236 0.42
179.0138 C7H6F3S+ 2 179.0137 0.43
183.0418 C10H6F3+ 1 183.0416 0.87
188.0078 C8H3F3O2+ 1 188.008 -0.77
189.0159 C8H4F3O2+ 1 189.0158 0.47
192.0268 C7H5F3NO2+ 3 192.0267 0.73
192.9931 C9H2FO4+ 2 192.9932 -0.28
194.0187 C7H5F3O3+ 3 194.0185 0.93
195.0263 C7H6F3O3+ 2 195.0264 -0.08
195.9802 C6H3F3O2S+ 1 195.98 0.73
203.9855 C10HFO4+ 2 203.9853 0.65
204.0145 C4H8F2NO4S+ 1 204.0137 4.16
204.9931 C10H2FO4+ 2 204.9932 -0.11
206.0188 C8H5F3O3+ 3 206.0185 1.12
219.9803 C8H3F3O2S+ 1 219.98 0.97
220.9881 C8H4F3O2S+ 1 220.9879 0.99
250.9987 C9H6F3O3S+ 2 250.9984 1.09
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
50.0151 96644.3 10
51.0041 35281 3
51.0229 117696.3 12
53.0023 189769.6 20
53.0386 33851.4 3
53.9974 21440.2 2
55.0179 111439.8 11
57.0134 162771.4 17
58.9951 72501.8 7
59.0292 29993.8 3
59.9664 175697.4 18
62.0152 16303.7 1
62.97 219729.4 23
62.9899 1489422.5 157
63.0229 591427.1 62
65.0385 58737 6
66.0101 20191.3 2
66.0464 39777.8 4
67.0177 18025.3 1
67.9894 26540.2 2
68.0058 16491.5 1
68.9793 376925.3 39
68.9946 151251.6 16
69.0335 716135.9 75
70.0213 859090.8 90
70.995 84555.9 8
71.0291 101750.4 10
73.0085 18023.1 1
75.004 259382.3 27
75.0229 723579.9 76
76.012 22014.2 2
77.0022 76899.5 8
77.0197 79186 8
77.0386 71685.3 7
78.0464 26534.4 2
78.9848 449569.4 47
79.0178 1169568.9 123
80.0494 29711.5 3
81.0133 26253.1 2
81.0335 31692.5 3
81.9872 26172.1 2
82.0213 78253.4 8
83.0292 1380678.8 146
88.012 37812.9 4
88.9856 23558.4 2
89.0197 85407.7 9
89.0387 179160.1 18
90.0278 30965 3
90.0465 61077.6 6
90.9991 326207 34
94.0214 195184.9 20
94.9951 1736549.2 183
95.0103 113928.8 12
95.0292 95761.5 10
95.0492 174607.2 18
96.0028 77140 8
96.037 127224.8 13
97.0108 365545.3 38
97.0449 34591.2 3
98.016 32175.5 3
98.0188 109344.8 11
99.004 22095.8 2
99.0233 343358.1 36
100.012 106738.5 11
101.0198 7995205 846
101.9936 20446.2 2
102.0276 75326.2 7
103.0354 93958.8 9
105.0335 32183.4 3
105.0448 95515.8 10
106.9763 37654.4 3
107.01 18827.9 1
107.0131 17783.8 1
107.0293 20129.9 2
108.0028 882210.1 93
109.0449 6214807 657
110.016 734576.9 77
111.0242 92965 9
112.0319 2574260 272
113.0198 781994.9 82
113.0397 78962.3 8
113.9935 445113.4 47
114.0276 518609.3 54
115.0013 3174621 336
115.0354 237639.4 25
117.0145 18911 2
118.0226 101979.2 10
119.0104 819500.2 86
119.0293 333806.8 35
120.0182 5572407 589
121.026 1485122.4 157
123.0055 19637.1 2
123.0353 227929.9 24
124.012 35461.1 3
125.0198 1832401 193
125.9935 30412.8 3
126.0278 27584 2
127.0355 3645154.2 385
128.0064 19911.8 2
128.0269 195634.2 20
128.0621 18247.9 1
129.0146 2005636.5 212
130.0225 84450.5 8
131.0305 291121.1 30
132.0182 9436810 999
133.026 2327459 246
134.0339 215026.1 22
137.0398 26989.1 2
139.0013 220200.9 23
139.0355 325907 34
139.0543 82118.2 8
141.0147 3935454.8 416
141.0259 1660519.6 175
142.0226 359507.2 38
143.0105 1421527.6 150
143.0304 1364522.9 144
143.984 332800.9688 35
144.0183 2526912.8 267
144.9919 1527526.1 161
145.0261 2072443.8 219
145.9834 63866.6 6
146.0172 105864.2 11
146.0339 89074.5 9
147.0077 291538 30
147.0253 106451.6 11
147.0354 661795.2 70
147.0415 78195.1 8
148.0131 260877.2 27
149.021 2380976 252
151.0357 29410.5 3
151.9904 88446.1 9
155.0609 25756.6 2
156.992 3872060.5 409
158.0343 60095.8 6
159.0055 235592.7 24
159.0255 139418.1 14
159.0418 633505.9 67
160.0132 6241688.5 660
161.021 5377484 569
162.0288 4922111 521
162.9825 97416.5 10
163.0364 22705 2
163.9903 8273606 875
164.9982 3209524.8 339
166.0238 329509.8 34
167.0313 180947.8 19
171.0078 21053.7 2
172.0132 3340880.8 353
172.0241 892592.2 94
173.0211 542770 57
173.0323 416044.9 44
174.0164 1065319.5 112
175.0366 313330.1 33
175.9904 358923.2 37
176.0081 787552.2 83
176.9983 761810.2 80
177.0159 419691.4 44
178.0237 592141.1 62
179.0138 700869.1 74
183.0418 23288.4 2
188.0078 27120.8 2
189.0159 1443547.6 152
192.0268 171108.4 18
192.9931 886437.1 93
194.0187 331155.6 35
195.0263 263217.6 27
195.9802 1206885.5 127
203.9855 218203.1 23
204.0145 337824.4 35
204.9931 364122.2 38
206.0188 318771.9 33
219.9803 7233367.5 765
220.9881 529101.1 56
250.9987 492892.5 52
//
