ACCESSION: MSBNK-Eawag-EQ00348808
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-004l-9400000000-c82331fae9a59bd4d5ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.95
  51.0041 CHF2+ 1 51.0041 1.02
  51.023 C4H3+ 1 51.0229 0.74
  53.0385 C4H5+ 1 53.0386 -1.55
  57.0135 C3H2F+ 1 57.0135 0.33
  59.9664 COS+ 1 59.9664 0.05
  61.0073 C5H+ 1 61.0073 0.73
  62.0151 C5H2+ 1 62.0151 0.11
  62.9899 CH3OS+ 1 62.9899 0.51
  63.0229 C5H3+ 1 63.0229 0.25
  65.0387 C5H5+ 1 65.0386 1.28
  68.0057 C4HF+ 1 68.0057 0.3
  68.9794 C3HS+ 1 68.9793 0.37
  68.9947 CF3+ 1 68.9947 0.46
  70.0213 C4H3F+ 1 70.0213 0.12
  71.0291 C4H4F+ 1 71.0292 -0.44
  74.0151 C6H2+ 1 74.0151 -0.2
  75.0041 C3HF2+ 1 75.0041 0.31
  75.0229 C6H3+ 1 75.0229 0.03
  77.0386 C6H5+ 1 77.0386 0.39
  78.0465 C6H6+ 1 78.0464 0.87
  79.0178 C5H3O+ 1 79.0178 -0.37
  81.0135 C5H2F+ 1 81.0135 0.27
  81.9872 C4H2S+ 1 81.9872 0.11
  83.0292 C5H4F+ 1 83.0292 0.06
  87.0231 C7H3+ 1 87.0229 1.67
  88.0119 C4H2F2+ 1 88.0119 0.28
  89.0386 C7H5+ 1 89.0386 -0.1
  92.9794 C5HS+ 1 92.9793 0.11
  92.9951 C3F3+ 1 92.9947 4.2
  93.0136 C6H2F+ 1 93.0135 1.42
  94.0214 C6H3F+ 1 94.0213 0.64
  94.995 C5H3S+ 1 94.995 -0.12
  95.0492 C6H7O+ 1 95.0491 0.95
  98.0152 C8H2+ 1 98.0151 0.95
  99.0041 C5HF2+ 1 99.0041 0.67
  99.0232 C8H3+ 1 99.0229 3.14
  101.0198 C5H3F2+ 1 101.0197 0.3
  108.003 F3H3O3+ 2 108.0029 1.51
  109.0449 C7H6F+ 1 109.0448 0.74
  112.012 C6H2F2+ 1 112.0119 1.13
  112.032 C6H5FO+ 1 112.0319 0.74
  112.9856 C5H2FS+ 1 112.9856 0.63
  113.02 C6H3F2+ 1 113.0197 1.98
  113.0396 C6H6FO+ 1 113.0397 -1.38
  113.9935 C5H3FS+ 1 113.9934 0.54
  115.0014 C5H4FS+ 1 115.0012 1.24
  119.0102 C5H2F3+ 1 119.0103 -0.76
  120.0182 C5H3F3+ 1 120.0181 0.18
  123.0043 C7HF2+ 1 123.0041 1.77
  123.0356 FH10NO3S+ 1 123.036 -3.42
  125.0198 C7H3F2+ 1 125.0197 0.58
  127.0355 C7H5F2+ 1 127.0354 1.28
  131.0299 C6H5F2O+ 1 131.0303 -2.8
  132.0181 C6H3F3+ 1 132.0181 -0.01
  141.015 C7H3F2O+ 1 141.0146 2.22
  141.0261 C3H8FNO2S+ 2 141.0254 4.76
  143.0104 C7H2F3+ 1 143.0103 0.51
  144.0183 C7H3F3+ 1 144.0181 1.17
  145.0258 C7H4F3+ 1 145.026 -1.03
  156.9918 C7H3F2S+ 2 156.9918 0.21
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.0151 1137040.1 127
  51.0041 669197.4 75
  51.023 1103194.9 123
  53.0385 177166.2 19
  57.0135 1359999.6 152
  59.9664 284681.6 31
  61.0073 171999.7 19
  62.0151 679805.4 76
  62.9899 301891 33
  63.0229 4036725.8 452
  65.0387 161603.6 18
  68.0057 575945.9 64
  68.9794 1809599.1 203
  68.9947 601288.9 67
  70.0213 1630109.1 182
  71.0291 175788.4 19
  74.0151 1780055.5 199
  75.0041 2044771.8 229
  75.0229 8904322 999
  77.0386 206588.8 23
  78.0465 113819.1 12
  79.0178 246733.9 27
  81.0135 539876.4 60
  81.9872 124160.7 13
  83.0292 1770589.9 198
  87.0231 148051.6 16
  88.0119 226408.5 25
  89.0386 342062.1 38
  92.9794 171553.7 19
  92.9951 129477.3 14
  93.0136 307160.7 34
  94.0214 2873488.5 322
  94.995 2033243.2 228
  95.0492 491363.8 55
  98.0152 391162.8 43
  99.0041 584100.1 65
  99.0232 572111.3 64
  101.0198 2210060.8 247
  108.003 141743.7 15
  109.0449 522957.5 58
  112.012 207190.2 23
  112.032 242911.3 27
  112.9856 225516.1 25
  113.02 329315 36
  113.0396 170611.4 19
  113.9935 237067.1 26
  115.0014 243673.7 27
  119.0102 498959.2 55
  120.0182 222112.5 24
  123.0043 225883.5 25
  123.0356 159898.8 17
  125.0198 5138853 576
  127.0355 390435.4 43
  131.0299 107909.6 12
  132.0181 1002228.3 112
  141.015 152130 17
  141.0261 302670.8 33
  143.0104 4585532.5 514
  144.0183 273037.6 30
  145.0258 411560.1 46
  156.9918 275136.5 30
//
