ACCESSION: MSBNK-Eawag-EQ348809
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-004i-9200000000-18a96a885de7ef83345a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.0042 CHF2+ 1 51.0041 1.32
51.023 C4H3+ 1 51.0229 1.24
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 1.11
55.0179 C3H3O+ 1 55.0178 0.89
57.0136 C3H2F+ 1 57.0135 0.97
57.9873 C2H2S+ 1 57.9872 1.68
58.995 C2H3S+ 1 58.995 0.72
59.0292 C3H4F+ 1 59.0292 1.11
59.9665 COS+ 1 59.9664 0.88
61.0073 C5H+ 1 61.0073 0.71
62.0152 C5H2+ 1 62.0151 0.94
63.023 C5H3+ 1 63.0229 0.85
65.0022 C4HO+ 1 65.0022 0.75
65.0386 C5H5+ 1 65.0386 0.98
66.01 C4H2O+ 1 66.01 -0.09
66.0464 C5H6+ 1 66.0464 0.43
68.0057 C4HF+ 1 68.0057 0.89
68.9794 C3HS+ 1 68.9793 0.76
68.9947 CF3+ 1 68.9947 0.56
69.0136 C4H2F+ 1 69.0135 1.24
69.9872 C3H2S+ 1 69.9872 0.82
70.0214 C4H3F+ 1 70.0213 0.72
70.995 C3H3S+ 1 70.995 0.46
71.0292 C4H4F+ 1 71.0292 0.5
74.0151 C6H2+ 1 74.0151 0.52
75.0041 C3HF2+ 1 75.0041 0.36
75.0229 C6H3+ 1 75.0229 0.18
77.0022 C5HO+ 1 77.0022 0.25
77.0197 C3H3F2+ 1 77.0197 -0.56
77.0386 C6H5+ 1 77.0386 0.17
78.0464 C6H6+ 1 78.0464 0.62
78.9848 CH3O2S+ 1 78.9848 0.04
79.018 C5H3O+ 1 79.0178 1.5
80.0057 C5HF+ 1 80.0057 0.75
80.0496 C5H6N+ 1 80.0495 1.18
81.0136 C5H2F+ 1 81.0135 0.81
81.9872 C4H2S+ 1 81.9872 0.58
82.0025 C2HF3+ 1 82.0025 0.41
82.0213 C5H3F+ 1 82.0213 0.13
83.0292 C5H4F+ 1 83.0292 0.3
84.0029 C4H4S+ 1 84.0028 1.04
84.037 C5H5F+ 1 84.037 0
86.97 C3FS+ 1 86.9699 1.31
87.023 C7H3+ 1 87.0229 0.84
87.9778 C3HFS+ 1 87.9778 0.79
88.0119 C4H2F2+ 1 88.0119 0.48
88.9856 C3H2FS+ 1 88.9856 0.27
89.0024 C6HO+ 1 89.0022 1.9
89.0386 C7H5+ 1 89.0386 0.15
90.9989 C3HF2O+ 1 90.999 -1.18
92.0257 C6H4O+ 1 92.0257 0.48
92.9795 C5HS+ 1 92.9793 1.43
92.9948 C3F3+ 1 92.9947 1.17
93.0136 C6H2F+ 1 93.0135 1.35
94.0214 C6H3F+ 1 94.0213 1.07
94.9951 C5H3S+ 1 94.995 0.87
95.0104 C3H2F3+ 1 95.0103 0.62
95.0293 C6H4F+ 1 95.0292 1.42
95.0492 C6H7O+ 1 95.0491 0.83
96.037 C6H5F+ 1 96.037 0.63
97.0108 C5H5S+ 1 97.0106 1.88
98.0152 C8H2+ 1 98.0151 1.01
99.0042 C5HF2+ 1 99.0041 0.78
99.023 C8H3+ 1 99.0229 0.64
100.0119 C5H2F2+ 1 100.0119 0.32
100.0182 C7H2N+ 1 100.0182 0.35
101.0198 C5H3F2+ 1 101.0197 0.86
101.9936 C4H3FS+ 1 101.9934 1.76
102.0464 C8H6+ 1 102.0464 0.47
105.0136 C7H2F+ 1 105.0135 1.1
105.0449 C6H5N2+ 1 105.0447 2.05
106.0025 C4HF3+ 1 106.0025 0.32
106.9762 C3HF2S+ 1 106.9762 0.43
107.0292 C7H4F+ 1 107.0292 0.33
108.003 C6H4S+ 1 108.0028 1.55
108.0368 C7H5F+ 1 108.037 -1.66
109.0106 C6H5S+ 1 109.0106 -0.25
109.045 C7H6F+ 1 109.0448 1.51
110.016 C6H3FO+ 1 110.0162 -2.58
112.0121 C6H2F2+ 1 112.0119 1.89
112.0319 C6H5FO+ 1 112.0319 0.23
112.9857 C5H2FS+ 1 112.9856 0.66
113.0197 C6H3F2+ 1 113.0197 -0.29
113.0393 C6H6FO+ 1 113.0397 -3.36
113.9935 C5H3FS+ 1 113.9934 0.61
114.0275 C6H4F2+ 1 114.0276 -0.68
115.0013 C5H4FS+ 1 115.0012 0.47
115.0545 C9H7+ 1 115.0542 2.72
116.9949 C5F3+ 1 116.9947 1.7
117.0137 C8H2F+ 1 117.0135 1.84
118.0026 C5HF3+ 1 118.0025 0.88
119.0105 C5H2F3+ 1 119.0103 1.33
120.0181 C5H3F3+ 1 120.0181 -0.22
123.0042 C7HF2+ 1 123.0041 0.95
123.0354 C3H9NO2S+ 1 123.0349 4.22
124.012 C7H2F2+ 1 124.0119 0.5
124.0183 C9H2N+ 2 124.0182 1
125.0199 C7H3F2+ 1 125.0197 1.18
125.9933 C6H3FS+ 1 125.9934 -0.48
126.0466 C10H6+ 1 126.0464 1.34
127.0355 C7H5F2+ 1 127.0354 1.08
131.0298 C6H5F2O+ 2 131.0303 -4.18
132.0182 C6H3F3+ 1 132.0181 0.79
132.9919 C7HO3+ 2 132.992 -0.68
133.045 C9H6F+ 1 133.0448 1.17
134.0402 C8H5FN+ 2 134.0401 0.72
136.9674 C4F3S+ 1 136.9667 4.8
136.9856 C7H2FS+ 1 136.9856 0.03
138.0278 C8H4F2+ 1 138.0276 1.46
141.0147 C7H3F2O+ 1 141.0146 0.3
141.0259 C3H8FNO2S+ 1 141.0254 3.69
143.0105 C7H2F3+ 1 143.0103 1.32
144.0181 C7H3F3+ 1 144.0181 -0.04
145.0261 C7H4F3+ 1 145.026 0.75
149.0205 C6H4F3O+ 2 149.0209 -2.86
151.0354 C9H5F2+ 1 151.0354 0.24
152.0622 C12H8+ 1 152.0621 1.11
156.9918 C7H3F2S+ 2 156.9918 0.29
162.0282 C7H5F3O+ 2 162.0287 -3.03
175.0359 C8H6F3O+ 2 175.0365 -3.46
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
50.0152 1531004.1 110
51.0042 468567.1 33
51.023 561294.2 40
53.0022 510583.5 36
53.0386 131443.1 9
53.9975 121645.6 8
55.0179 16750.2 1
57.0136 2627966.5 188
57.9873 116493.8 8
58.995 85670.2 6
59.0292 161894.4 11
59.9665 301734.6 21
61.0073 573041.7 41
62.0152 1897483.2 136
63.023 5103792 366
65.0022 345117.3 24
65.0386 160053.6 11
66.01 20566 1
66.0464 73083 5
68.0057 1903037.8 136
68.9794 2485590 178
68.9947 1484764.2 106
69.0136 167750.1 12
69.9872 122096.3 8
70.0214 1364377 98
70.995 57461.8 4
71.0292 127101.5 9
74.0151 6999211.5 503
75.0041 4592380.5 330
75.0229 13893213 999
77.0022 61522.9 4
77.0197 28187.4 2
77.0386 259640.3 18
78.0464 106933.4 7
78.9848 15165.9 1
79.018 141605.5 10
80.0057 19443.3 1
80.0496 15548.2 1
81.0136 1408206.4 101
81.9872 143921.8 10
82.0025 72128.7 5
82.0213 172323.9 12
83.0292 1245085.8 89
84.0029 17637.9 1
84.037 17112.4 1
86.0151 141553.4688 10
86.97 125596.2 9
87.023 522553.2 37
87.9778 147161.4 10
88.0119 191852.4 13
88.9856 23170.5 1
89.0024 114278.5 8
89.0386 331557.2 23
90.9989 20389.9 1
92.0257 71033 5
92.9795 263871.7 18
92.9948 542191.2 38
93.0136 837114.8 60
94.0214 3113109.8 223
94.9951 942329.1 67
95.0104 79930.3 5
95.0293 111032.5 7
95.0492 291369 20
96.037 104115.8 7
97.0108 107041.5 7
98.0152 914960.8 65
99.0042 1750224 125
99.023 364142.5 26
100.0119 21548.5 1
100.0182 20745.5 1
101.0198 1035322.9 74
101.9936 27097 1
102.0464 73098 5
105.0136 316302.1 22
105.0449 220596 15
106.0025 92347.4 6
106.9762 31664.3 2
107.0292 369495.6 26
108.003 95171.6 6
108.0368 26695.8 1
109.0106 21541.8 1
109.045 153817 11
110.016 15547.6 1
112.0121 158062.3 11
112.0319 53151.2 3
112.9857 313832.3 22
113.0197 144311 10
113.0393 105824.8 7
113.9935 26263.9 1
114.0275 56343 4
115.0013 85692.8 6
115.0545 17381.4 1
116.9949 171539.6 12
117.0137 67930.1 4
118.0026 98072.5 7
119.0105 362693.7 26
120.0181 24393.6 1
123.0042 948449.1 68
123.0354 185289.1 13
124.012 19382.1 1
124.0183 112033.2 8
125.0199 4368719.5 314
125.9933 25065.4 1
126.0466 67044 4
127.0355 102547.9 7
131.0298 76372.7 5
132.0182 359614.7 25
132.9919 62209.1 4
133.045 30180.2 2
134.0402 14076.6 1
136.9674 16414.3 1
136.9856 16258.8 1
138.0278 30649.4 2
141.0147 63601.1 4
141.0259 211099.4 15
143.0105 3729669.5 268
144.0181 52853.4 3
145.0261 92468.9 6
149.0205 17394.5 1
151.0354 54292.6 3
152.0622 14564.9 1
156.9918 174460.3 12
162.0282 25415.8 1
175.0359 16186 1
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