ACCESSION: MSBNK-Eawag-EQ348808
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-004l-9500000000-267509275d294e394380
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.0042 CHF2+ 1 51.0041 1.51
51.023 C4H3+ 1 51.0229 1.05
53.0023 C3HO+ 1 53.0022 1.49
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.74
57.0136 C3H2F+ 1 57.0135 1.15
57.9872 C2H2S+ 1 57.9872 0.82
58.995 C2H3S+ 1 58.995 0.04
59.0292 C3H4F+ 1 59.0292 1.11
59.9665 COS+ 1 59.9664 1.22
61.0073 C5H+ 1 61.0073 0.71
62.0152 C5H2+ 1 62.0151 0.94
62.99 CH3OS+ 1 62.9899 0.92
63.023 C5H3+ 1 63.0229 1.01
65.0022 C4HO+ 1 65.0022 0.45
65.0387 C5H5+ 1 65.0386 1.13
66.0464 C5H6+ 1 66.0464 0.73
68.0057 C4HF+ 1 68.0057 0.89
68.9794 C3HS+ 1 68.9793 0.76
68.9947 CF3+ 1 68.9947 0.71
69.0135 C4H2F+ 1 69.0135 0.51
69.9872 C3H2S+ 1 69.9872 0.39
70.0214 C4H3F+ 1 70.0213 0.86
70.9951 C3H3S+ 1 70.995 1.16
71.0292 C4H4F+ 1 71.0292 0.5
73.0085 C3H2FO+ 1 73.0084 1.52
74.0152 C6H2+ 1 74.0151 0.66
75.0041 C3HF2+ 1 75.0041 0.49
75.0229 C6H3+ 1 75.0229 0.31
77.0023 C5HO+ 1 77.0022 1.03
77.0198 C3H3F2+ 1 77.0197 0.61
77.0386 C6H5+ 1 77.0386 0.17
78.0465 C6H6+ 1 78.0464 1.39
79.0179 C5H3O+ 1 79.0178 0.74
80.0056 C5HF+ 1 80.0057 -1.5
80.0258 C5H4O+ 1 80.0257 1.05
81.0136 C5H2F+ 1 81.0135 0.93
81.9872 C4H2S+ 1 81.9872 0.34
82.0025 C2HF3+ 1 82.0025 0.66
82.0214 C5H3F+ 1 82.0213 0.49
83.0292 C5H4F+ 1 83.0292 0.67
84.0028 C4H4S+ 1 84.0028 -0.15
84.0371 C5H5F+ 1 84.037 1.91
86.9701 C3FS+ 1 86.9699 1.77
87.023 C7H3+ 1 87.0229 0.73
87.9778 C3HFS+ 1 87.9778 1.02
88.012 C4H2F2+ 1 88.0119 0.93
88.9857 C3H2FS+ 1 88.9856 0.95
89.0024 C6HO+ 1 89.0022 2.24
89.02 C4H3F2+ 1 89.0197 2.89
89.0386 C7H5+ 1 89.0386 0.71
90.9991 C3HF2O+ 1 90.999 1.13
92.0257 C6H4O+ 1 92.0257 0.8
92.9795 C5HS+ 1 92.9793 1.21
92.9948 C3F3+ 1 92.9947 1.39
93.0136 C6H2F+ 1 93.0135 1.13
94.0215 C6H3F+ 1 94.0213 1.28
94.9951 C5H3S+ 1 94.995 1.18
95.0492 C6H7O+ 1 95.0491 0.83
96.0028 C5H4S+ 1 96.0028 -0.65
96.037 C6H5F+ 1 96.037 0.11
97.0084 C5H2FO+ 1 97.0084 0.11
97.0109 C5H5S+ 1 97.0106 2.71
98.0152 C8H2+ 1 98.0151 1.11
99.0042 C5HF2+ 1 99.0041 0.88
99.023 C8H3+ 1 99.0229 0.54
100.012 C5H2F2+ 1 100.0119 1.32
100.018 C7H2N+ 1 100.0182 -1.55
101.0199 C5H3F2+ 1 101.0197 1.26
101.9935 C4H3FS+ 1 101.9934 0.88
102.0464 C8H6+ 1 102.0464 -0.11
105.0136 C7H2F+ 1 105.0135 0.53
105.0448 C6H5N2+ 1 105.0447 1
106.0026 C4HF3+ 1 106.0025 1.45
106.9762 C3HF2S+ 1 106.9762 0.24
107.0292 C7H4F+ 1 107.0292 0.52
108.0029 C6H4S+ 1 108.0028 0.9
108.0373 C7H5F+ 1 108.037 2.69
109.0108 C6H5S+ 1 109.0106 1.58
109.0449 C7H6F+ 1 109.0448 1.24
110.016 C6H3FO+ 1 110.0162 -2.4
111.0238 C6H4FO+ 1 111.0241 -2.07
112.012 C6H2F2+ 1 112.0119 1.09
112.032 C6H5FO+ 1 112.0319 0.94
112.9857 C5H2FS+ 1 112.9856 1.01
113.0198 C6H3F2+ 1 113.0197 0.95
113.0397 C6H6FO+ 1 113.0397 0
113.9935 C5H3FS+ 1 113.9934 1.22
114.0277 C6H4F2+ 1 114.0276 1.16
115.0015 C5H4FS+ 1 115.0012 1.95
115.0545 C9H7+ 1 115.0542 2.46
116.9949 C5F3+ 1 116.9947 1.7
117.0139 C8H2F+ 1 117.0135 3.81
118.0026 C5HF3+ 1 118.0025 0.88
119.0104 C5H2F3+ 1 119.0103 1.08
120.0183 C5H3F3+ 1 120.0181 1.12
121.026 C5H4F3+ 1 121.026 0.32
123.0042 C7HF2+ 1 123.0041 1.28
123.0354 C3H9NO2S+ 1 123.0349 4.79
124.0122 C7H2F2+ 1 124.0119 2.19
124.0185 C9H2N+ 2 124.0182 2.46
125.0199 C7H3F2+ 1 125.0197 1.34
125.9936 C6H3FS+ 1 125.9934 1.82
126.0468 C10H6+ 1 126.0464 2.92
127.0355 C7H5F2+ 1 127.0354 1.08
128.0622 C10H8+ 1 128.0621 1.16
129.0145 C6H3F2O+ 1 129.0146 -1.3
130.023 C6H4F2O+ 1 130.0225 3.75
131.0303 C6H5F2O+ 1 131.0303 0.25
132.0183 C6H3F3+ 1 132.0181 1.09
132.992 C7HO3+ 2 132.992 -0.08
133.0258 C6H4F3+ 1 133.026 -0.84
133.0449 C9H6F+ 1 133.0448 0.94
134.0401 C8H5FN+ 2 134.0401 0.49
136.9668 C4F3S+ 1 136.9667 0.5
136.9857 C7H2FS+ 1 136.9856 0.62
138.0277 C8H4F2+ 1 138.0276 1.03
139.0016 C7H4FS+ 1 139.0012 2.76
139.0544 C11H7+ 1 139.0542 1.46
140.0497 C10H6N+ 2 140.0495 1.82
141.0148 C7H3F2O+ 1 141.0146 1.22
141.026 C3H8FNO2S+ 1 141.0254 4.12
142.0229 C7H4F2O+ 1 142.0225 2.66
143.0105 C7H2F3+ 1 143.0103 1.39
143.9844 C8O3+ 3 143.9842 1.56
144.0183 C7H3F3+ 1 144.0181 1.21
145.0261 C7H4F3+ 1 145.026 1.03
145.9832 C5H3FO2S+ 1 145.9832 -0.27
147.0357 C2H10FNO3S+ 1 147.036 -2.13
149.0207 C6H4F3O+ 1 149.0209 -0.91
151.0354 C9H5F2+ 1 151.0354 0.18
152.0619 C12H8+ 1 152.0621 -0.8
154.0658 C11H8N+ 2 154.0651 4.12
155.0606 C4H13NO3S+ 1 155.0611 -2.75
156.992 C9HO3+ 2 156.992 -0.13
159.0257 C7H5F2O2+ 3 159.0252 3.13
160.0133 C7H3F3O+ 1 160.0131 1.31
161.021 C7H4F3O+ 1 161.0209 0.52
162.0289 C7H5F3O+ 1 162.0287 0.92
162.9826 C8FO3+ 2 162.9826 -0.05
163.9903 C8HFO3+ 2 163.9904 -0.57
165.0265 C2H9F2NO3S+ 1 165.0266 -0.38
169.0262 C9H4F3+ 1 169.026 1.29
172.0246 C4H8F2NO2S+ 2 172.0238 4.46
174.0168 C7H3F3NO+ 1 174.0161 3.88
174.9826 C9FO3+ 2 174.9826 -0.22
176.0082 C7H3F3O2+ 1 176.008 1.05
177.0161 C7H4F3O2+ 2 177.0158 1.58
194.0189 C7H5F3O3+ 3 194.0185 2.16
195.0265 C7H6F3O3+ 3 195.0264 1
204.0143 C4H8F2NO4S+ 1 204.0137 3.13
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
50.0152 920689.3 66
51.0042 364078.2 26
51.023 435848.7 31
53.0023 399045.5 28
53.0386 226125.7 16
53.9975 29176.4 2
57.0136 1922215.8 138
57.9872 105572.3 7
58.995 108494.7 7
59.0292 189009.8 13
59.9665 348053.3 25
61.0073 195687.2 14
62.0152 949239.8 68
62.99 636314.7 45
63.023 5967178 430
65.0022 119543.8 8
65.0387 122809.2 8
66.0464 142646.9 10
68.0057 767358.7 55
68.9794 2305878 166
68.9947 879754.2 63
69.0135 162374.3 11
69.9872 160946.2 11
70.0214 2284433 164
70.9951 85351.7 6
71.0292 261824.1 18
73.0085 21885.3 1
74.0152 2717124.8 196
75.0041 3086553 222
75.0229 13834071 999
77.0023 61545.3 4
77.0198 181357.1 13
77.0386 344513.2 24
78.0465 146627.5 10
79.0179 401439.7 28
80.0056 24748.1 1
80.0258 24950.3 1
81.0136 954837.5 68
81.9872 199048.3 14
82.0025 86825 6
82.0214 225719.1 16
83.0292 2818041 203
84.0028 69220.3 4
84.0371 86598.9 6
86.9701 106395.1 7
87.023 259273.3 18
87.9778 146690.5 10
88.012 279835.3 20
88.9857 102493.8 7
89.0024 23783.2 1
89.02 22568 1
89.0386 449385 32
90.9991 81406.7 5
92.0257 88542.4 6
92.9795 201926.2 14
92.9948 242301.7 17
93.0136 456447.3 32
94.0215 4826370 348
94.9951 3125514 225
95.0492 515449.8 37
96.0028 20077.5 1
96.037 182555.8 13
97.0084 32432.9 2
97.0109 335294.5 24
98.0152 599384.2 43
99.0042 1061105.4 76
99.023 738840.8 53
100.012 109647.1 7
100.018 18802.7 1
101.0199 3545516 256
101.9935 80567.1 5
102.0464 23273 1
105.0136 122756.8 8
105.0448 359258 25
106.0026 132215 9
106.9762 22694.2 1
107.0292 395388.4 28
108.0029 298914 21
108.0373 24787.6 1
109.0108 83108.2 6
109.0449 773092.8 55
110.016 107436.4 7
111.0238 23412.4 1
112.012 406899 29
112.032 274999.7 19
112.9857 408552.2 29
113.0198 479570.6 34
113.0397 169756.3 12
113.9935 422754.6 30
114.0277 212295.6 15
115.0015 404148 29
115.0545 33483 2
116.9949 66041 4
117.0139 18598.1 1
118.0026 212375.6 15
119.0104 982763.3 70
120.0183 488627.8 35
121.026 51776.1 3
123.0042 407146.3 29
123.0354 419245.3 30
124.0122 154029.8 11
124.0185 69427.1 5
125.0199 9019221 651
125.9936 60560 4
126.0468 57988.4 4
127.0355 610964 44
128.0622 88729.4 6
129.0145 49591.7 3
130.023 44947.8 3
131.0303 115045.3 8
132.0183 1770616 127
132.992 168172 12
133.0258 17750.4 1
133.0449 68441.2 4
134.0401 62911.2 4
136.9668 28425.8 2
136.9857 15330.6 1
138.0277 58313.5 4
139.0016 33631.2 2
139.0544 90878.4 6
140.0497 25082.5 1
141.0148 414435.1 29
141.026 721033 52
142.0229 23336 1
143.0105 7810612 564
143.9844 112253.6 8
144.0183 619566.8 44
145.0261 529088.2 38
145.9832 62896.9 4
147.0357 26750.8 1
149.0207 29109.9 2
151.0354 30955.6 2
152.0619 18749.8 1
154.0658 18301 1
155.0606 22669.1 1
156.992 597940.6 43
159.0257 17312.2 1
160.0133 31179.5 2
161.021 83387 6
162.0289 490848.2 35
162.9826 85518.4 6
163.9903 91502.9 6
165.0265 20012.4 1
169.0262 62179.9 4
172.0246 34493.7 2
174.0168 98177.8 7
174.9826 30213.5 2
176.0082 250523.8 18
177.0161 21995.7 1
194.0189 18112.1 1
195.0265 51165.2 3
204.0143 20377.7 1
//
