ACCESSION: MSBNK-Eawag-EQ00348806
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3488
CH$NAME: Isoxaflutole
CH$NAME: (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12F3NO4S
CH$EXACT_MASS: 359.0439135
CH$SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1
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$LINK: CHEBI 141213
CH$LINK: PUBCHEM CID:84098
CH$LINK: INCHIKEY OYIKARCXOQLFHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75869
AC$INSTRUMENT: Q Exactive Plus
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.750 min
MS$FOCUSED_ION: BASE_PEAK 360.0514
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0512
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 182019318.31
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03di-1900000000-0dbd8175c9861726763f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0041 CHF2+ 1 51.0041 0.87
  51.0229 C4H3+ 1 51.0229 0.22
  57.0137 C3H2F+ 1 57.0135 3.14
  59.9664 COS+ 1 59.9664 -0.84
  62.97 CFS+ 1 62.9699 1.01
  62.9899 CH3OS+ 1 62.9899 -0.09
  63.0229 C5H3+ 1 63.0229 -0.42
  68.9794 C3HS+ 1 68.9793 0.26
  68.9946 CF3+ 1 68.9947 -1.53
  69.0335 C4H5O+ 1 69.0335 0.3
  70.0214 C4H3F+ 1 70.0213 0.45
  75.0042 C3HF2+ 1 75.0041 1.64
  75.023 C6H3+ 1 75.0229 1.55
  78.9849 CH3O2S+ 1 78.9848 1.01
  79.0178 C5H3O+ 1 79.0178 -0.08
  83.0292 C5H4F+ 1 83.0292 0.98
  90.9989 C3HF2O+ 1 90.999 -1.04
  94.0213 C6H3F+ 1 94.0213 -0.01
  94.995 C5H3S+ 1 94.995 0.36
  95.0491 C6H7O+ 1 95.0491 -0.09
  97.0108 C5H5S+ 1 97.0106 1.08
  101.0198 C5H3F2+ 1 101.0197 0.22
  108.0028 C6H4S+ 2 108.0028 -0.36
  109.0449 C7H6F+ 1 109.0448 0.53
  110.0163 C6H3FO+ 1 110.0162 0.31
  112.0319 C6H5FO+ 1 112.0319 -0.01
  113.0197 C6H3F2+ 1 113.0197 0.02
  114.0276 C6H4F2+ 1 114.0276 0.6
  115.0013 C5H4FS+ 1 115.0012 0.25
  115.0356 C6H5F2+ 1 115.0354 1.84
  118.0223 C5H4F2O+ 1 118.0225 -1.17
  119.0105 C5H2F3+ 1 119.0103 1.48
  119.0294 C8H4F+ 1 119.0292 2
  120.0182 C5H3F3+ 1 120.0181 0.24
  121.0259 C5H4F3+ 1 121.026 -0.16
  125.0198 C7H3F2+ 1 125.0197 0.46
  127.0354 C7H5F2+ 1 127.0354 0.26
  128.0268 C6H5FO2+ 1 128.0268 0.19
  129.0146 C6H3F2O+ 1 129.0146 -0.04
  131.0305 C6H5F2O+ 1 131.0303 1.51
  132.0182 C6H3F3+ 1 132.0181 0.45
  133.026 C6H4F3+ 1 133.026 0.01
  134.034 C6H5F3+ 1 134.0338 1.62
  139.0013 C7H4FS+ 1 139.0012 0.23
  139.0355 C8H5F2+ 1 139.0354 0.94
  141.0147 C7H3F2O+ 1 141.0146 0.17
  141.0259 C3H8FNO2S+ 2 141.0254 3.57
  142.0226 C7H4F2O+ 1 142.0225 1.16
  143.0106 C7H2F3+ 1 143.0103 1.79
  143.0302 C7H5F2O+ 1 143.0303 -0.96
  144.0182 C7H3F3+ 1 144.0181 0.53
  144.992 C8HO3+ 2 144.992 0.06
  145.0261 C7H4F3+ 1 145.026 0.86
  147.0073 C6H5F2S+ 2 147.0075 -1.23
  147.0352 C5H9NO2S+ 1 147.0349 2.46
  148.0134 C6H3F3O+ 1 148.0131 2.42
  149.021 C6H4F3O+ 1 149.0209 0.89
  156.9918 C7H3F2S+ 2 156.9918 -0.28
  159.0414 C8H6F3+ 1 159.0416 -1.43
  160.013 C7H3F3O+ 1 160.0131 -0.02
  161.0209 C7H4F3O+ 1 161.0209 0.29
  162.0287 C7H5F3O+ 1 162.0287 0.02
  163.9902 C6H3F3S+ 2 163.9902 -0.01
  164.9981 C6H4F3S+ 2 164.998 0.2
  166.0239 C6H5F3O2+ 2 166.0236 1.98
  172.0127 C8H3F3O+ 2 172.0131 -1.79
  174.016 C4H8F2O3S+ 3 174.0157 2.1
  175.036 C8H6F3O+ 2 175.0365 -2.85
  176.008 C7H3F3O2+ 1 176.008 -0.08
  176.998 C7H4F3S+ 3 176.998 -0.34
  177.0157 C7H4F3O2+ 1 177.0158 -0.58
  189.0155 C8H4F3O2+ 2 189.0158 -1.4
  192.9933 C9H2FO4+ 2 192.9932 0.62
  195.0268 C7H6F3O3+ 3 195.0264 2.26
  195.9799 C6H3F3O2S+ 2 195.98 -0.66
  219.98 C8H3F3O2S+ 2 219.98 0.05
  220.9876 C8H4F3O2S+ 3 220.9879 -1.24
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  51.0041 84444.5 12
  51.0229 163085.1 24
  57.0137 116437.9 17
  59.9664 173188.6 25
  62.97 112053.6 16
  62.9899 1107735.2 165
  63.0229 483916.8 72
  68.9794 325955.2 48
  68.9946 114172.2 17
  69.0335 468022.7 69
  70.0214 609073.1 90
  75.0042 249087.7 37
  75.023 567735.4 84
  78.9849 195594.8 29
  79.0178 724683 108
  83.0292 1007978.6 150
  90.9989 313095.2 46
  94.0213 97426.5 14
  94.995 1216815 181
  95.0491 204040.5 30
  97.0108 357023.5 53
  101.0198 5417680 808
  108.0028 758357.2 113
  109.0449 4505941.5 672
  110.0163 701029.9 104
  112.0319 2110391.5 314
  113.0197 431783.5 64
  114.0276 340938 50
  115.0013 2326500.8 347
  115.0356 138380.3 20
  118.0223 88217.3 13
  119.0105 600917.7 89
  119.0294 252218.3 37
  120.0182 3791045.5 565
  121.0259 1005298.9 149
  125.0198 1222104 182
  127.0354 2639688.5 393
  128.0268 211341.5 31
  129.0146 1285939 191
  131.0305 270108.5 40
  132.0182 6697586 999
  133.026 1555652.1 232
  134.034 182177.6 27
  139.0013 120091.1 17
  139.0355 184595.6 27
  141.0147 2482881.8 370
  141.0259 924793.8 137
  142.0226 269516.6 40
  143.0106 1042000.3 155
  143.0302 1264399.8 188
  144.0182 1060179.4 158
  144.992 941424.1 140
  145.0261 1315427.5 196
  147.0073 286037.8 42
  147.0352 330461.8 49
  148.0134 160818 23
  149.021 1370384.8 204
  156.9918 2249020.2 335
  159.0414 360911.7 53
  160.013 3812146.8 568
  161.0209 3323884.8 495
  162.0287 3529694 526
  163.9902 4779179 712
  164.9981 2009381.1 299
  166.0239 316210.9 47
  172.0127 1479219.9 220
  174.016 322878.9 48
  175.036 146632.9 21
  176.008 452616.7 67
  176.998 451563.9 67
  177.0157 256112.9 38
  189.0155 750792.7 111
  192.9933 482445.3 71
  195.0268 431711.9 64
  195.9799 743900.5 110
  219.98 4124519.5 615
  220.9876 263586.3 39
//
