ACCESSION: MSBNK-Eawag-EQ00348805
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03xr-0920000000-b6909047ea84d5e40f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9664 COS+ 1 59.9664 -1.35
  62.9899 CH3OS+ 1 62.9899 0.21
  63.0231 C5H3+ 1 63.0229 2.37
  68.9796 C3HS+ 1 68.9793 3.57
  69.0336 C4H5O+ 1 69.0335 1.62
  70.0214 C4H3F+ 1 70.0213 0.45
  78.9848 CH3O2S+ 1 78.9848 -0.82
  79.0178 C5H3O+ 1 79.0178 -0.46
  83.0291 C5H4F+ 1 83.0292 -1.13
  90.9992 C3HF2O+ 1 90.999 1.73
  94.995 C5H3S+ 1 94.995 -0.44
  97.0106 C5H5S+ 1 97.0106 -0.18
  101.0198 C5H3F2+ 1 101.0197 0.45
  108.003 F3H3O3+ 2 108.0029 0.88
  109.0449 C7H6F+ 1 109.0448 0.67
  110.0165 C6H3FO+ 1 110.0162 2.46
  112.032 C6H5FO+ 1 112.0319 0.81
  113.0197 C6H3F2+ 1 113.0197 -0.59
  114.0279 C6H4F2+ 1 114.0276 3.41
  115.0013 C5H4FS+ 1 115.0012 0.98
  115.0352 C6H5F2+ 1 115.0354 -1.21
  119.0104 C5H2F3+ 1 119.0103 1.16
  120.0182 C5H3F3+ 1 120.0181 0.49
  121.0261 C5H4F3+ 1 121.026 1.16
  125.0198 C7H3F2+ 1 125.0197 0.16
  127.0354 C7H5F2+ 1 127.0354 0.08
  129.0147 C6H3F2O+ 1 129.0146 0.43
  132.0182 C6H3F3+ 1 132.0181 0.34
  133.0259 C6H4F3+ 1 133.026 -0.22
  139.0353 C8H5F2+ 1 139.0354 -0.48
  141.0149 C7H3F2O+ 1 141.0146 1.68
  141.0257 C3H8FNO2S+ 1 141.0254 1.73
  143.0301 C7H5F2O+ 1 143.0303 -1.71
  144.0181 C7H3F3+ 1 144.0181 -0.42
  144.992 C8HO3+ 2 144.992 -0.36
  145.0261 C7H4F3+ 1 145.026 1.29
  147.0074 C6H5F2S+ 2 147.0075 -0.08
  149.021 C6H4F3O+ 1 149.0209 0.68
  156.9919 C7H3F2S+ 2 156.9918 0.31
  159.0416 C8H6F3+ 1 159.0416 -0.28
  160.0131 C7H3F3O+ 1 160.0131 0.27
  161.0209 C7H4F3O+ 1 161.0209 -0.09
  162.0287 C7H5F3O+ 1 162.0287 0.02
  163.9902 C6H3F3S+ 2 163.9902 0.09
  164.998 C6H4F3S+ 2 164.998 0.1
  166.0237 C6H5F3O2+ 1 166.0236 0.41
  167.0312 C6H6F3O2+ 1 167.0314 -1.49
  172.0129 C8H3F3O+ 1 172.0131 -0.99
  173.0207 C8H4F3O+ 1 173.0209 -1.06
  175.0366 C8H6F3O+ 1 175.0365 0.38
  176.9981 C7H4F3S+ 2 176.998 0.35
  177.0154 C7H4F3O2+ 2 177.0158 -1.96
  178.0234 C7H5F3O2+ 1 178.0236 -1.07
  179.0137 C7H6F3S+ 2 179.0137 0.12
  189.0156 C8H4F3O2+ 2 189.0158 -1.16
  192.9929 C7H4F3OS+ 3 192.9929 -0.39
  195.0264 C7H6F3O3+ 2 195.0264 0.3
  195.9796 C6H3F3O2S+ 3 195.98 -2.22
  206.0187 C8H5F3O3+ 3 206.0185 0.74
  219.9801 C8H3F3O2S+ 2 219.98 0.19
  220.988 C8H4F3O2S+ 2 220.9879 0.69
  250.9983 C9H6F3O3S+ 3 250.9984 -0.35
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  59.9664 137111.4 15
  62.9899 702966.9 78
  63.0231 121206.7 13
  68.9796 111414.1 12
  69.0336 471539.9 52
  70.0214 200714.7 22
  78.9848 113622.2 12
  79.0178 138945.6 15
  83.0291 174541.2 19
  90.9992 138942.1 15
  94.995 134806.4 15
  97.0106 149981.1 16
  101.0198 2097102.9 234
  108.003 348781.8 39
  109.0449 3403705.5 381
  110.0165 443082.8 49
  112.032 832321.2 93
  113.0197 257549.4 28
  114.0279 183111.1 20
  115.0013 1314713.4 147
  115.0352 143190.8 16
  119.0104 143541.9 16
  120.0182 1633282.4 182
  121.0261 528803.4 59
  125.0198 104139.8 11
  127.0354 1576970.4 176
  129.0147 1357341.5 152
  132.0182 4422528 495
  133.0259 1150765.4 128
  139.0353 230412.3 25
  141.0149 2188876.8 245
  141.0257 212465.9 23
  143.0301 383196.5 42
  144.0181 346999.7 38
  144.992 864930.4 96
  145.0261 536610.2 60
  147.0074 217388.6 24
  149.021 2727168.5 305
  156.9919 2241065.2 251
  159.0416 1202872.5 134
  160.0131 4037907.8 452
  161.0209 3204422 358
  162.0287 1297279.6 145
  163.9902 2419161 270
  164.998 3006555 336
  166.0237 556487.5 62
  167.0312 312130 34
  172.0129 1771721.8 198
  173.0207 507901.8 56
  175.0366 511162.9 57
  176.9981 1309812.4 146
  177.0154 556147.1 62
  178.0234 413445.8 46
  179.0137 601301.9 67
  189.0156 2779112.2 311
  192.9929 1446173.6 161
  195.0264 153720.4 17
  195.9796 424471.2 47
  206.0187 920300.9 103
  219.9801 8918636 999
  220.988 1411499.2 158
  250.9983 3459428.5 387
//
