ACCESSION: MSBNK-Eawag-EQ00348804
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0890000000-32c71c9e06bc32188f94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9899 CH3OS+ 1 62.9899 0.03
  69.0335 C4H5O+ 1 69.0335 0.52
  101.0198 C5H3F2+ 1 101.0197 0.3
  109.0449 C7H6F+ 1 109.0448 0.46
  115.0014 C5H4FS+ 1 115.0012 1.57
  120.0181 C5H3F3+ 1 120.0181 -0.01
  127.0354 C7H5F2+ 1 127.0354 0.14
  129.0147 C6H3F2O+ 1 129.0146 0.78
  132.0182 C6H3F3+ 1 132.0181 0.11
  133.0262 C6H4F3+ 1 133.026 1.5
  141.0149 C7H3F2O+ 1 141.0146 1.57
  149.021 C6H4F3O+ 1 149.0209 0.78
  156.9917 C7H3F2S+ 2 156.9918 -0.37
  159.0416 C8H6F3+ 1 159.0416 0.01
  160.0131 C7H3F3O+ 1 160.0131 0.46
  161.0209 C7H4F3O+ 1 161.0209 0.29
  164.9981 C6H4F3S+ 2 164.998 0.57
  166.0236 C6H5F3O2+ 1 166.0236 -0.32
  167.0311 C6H6F3O2+ 2 167.0314 -2.04
  172.013 C8H3F3O+ 1 172.0131 -0.55
  173.0206 C8H4F3O+ 2 173.0209 -1.67
  175.0365 C8H6F3O+ 1 175.0365 -0.06
  176.998 C7H4F3S+ 2 176.998 -0.08
  177.0156 C7H4F3O2+ 1 177.0158 -1.35
  178.0236 C7H5F3O2+ 1 178.0236 0.13
  179.0137 C7H6F3S+ 2 179.0137 0.12
  189.0157 C8H4F3O2+ 1 189.0158 -0.27
  192.9931 C9H2FO4+ 2 192.9932 -0.48
  206.0185 C8H5F3O3+ 2 206.0185 0.08
  219.98 C8H3F3O2S+ 2 219.98 0.05
  220.9878 C8H4F3O2S+ 3 220.9879 -0.34
  250.9984 C9H6F3O3S+ 3 250.9984 -0.17
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  62.9899 412390.6 16
  69.0335 675963.1 26
  101.0198 508329.3 19
  109.0449 1626791.6 63
  115.0014 388789.3 15
  120.0181 397347.3 15
  127.0354 516595.8 20
  129.0147 414844.9 16
  132.0182 2048970.2 79
  133.0262 569705.9 22
  141.0149 941932.3 36
  149.021 2588726.5 100
  156.9917 1292143.1 50
  159.0416 2233213.8 86
  160.0131 2606157 101
  161.0209 1564690.9 60
  164.9981 2786221.2 108
  166.0236 602768.7 23
  167.0311 327171.2 12
  172.013 1181511.4 45
  173.0206 391671.8 15
  175.0365 719634.7 27
  176.998 2615416.5 101
  177.0156 1352427 52
  178.0236 422441.6 16
  179.0137 621792.2 24
  189.0157 5983960 232
  192.9931 3123070.2 121
  206.0185 1896937.8 73
  219.98 9668366 375
  220.9878 4901017 190
  250.9984 25734118 999
//
