ACCESSION: MSBNK-Eawag-EQ00348807
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-005c-5900000000-76e3160525627d665611
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.8
  51.0042 CHF2+ 1 51.0041 1.39
  51.0229 C4H3+ 1 51.0229 0.44
  53.0386 C4H5+ 1 53.0386 0.61
  57.0135 C3H2F+ 1 57.0135 -0.14
  59.9664 COS+ 1 59.9664 0.11
  62.0152 C5H2+ 1 62.0151 1.28
  62.97 CFS+ 1 62.9699 1.14
  62.9899 CH3OS+ 1 62.9899 -0.58
  63.0229 C5H3+ 1 63.0229 -0.17
  68.9793 C3HS+ 1 68.9793 -0.19
  68.9947 CF3+ 1 68.9947 0.24
  70.0213 C4H3F+ 1 70.0213 0.01
  71.0292 C4H4F+ 1 71.0292 0.31
  74.0151 C6H2+ 1 74.0151 -0.51
  75.004 C3HF2+ 1 75.0041 -0.5
  75.0229 C6H3+ 1 75.0229 -0.18
  77.0021 C5HO+ 1 77.0022 -0.99
  77.0194 C3H3F2+ 1 77.0197 -4.48
  77.0384 C6H5+ 1 77.0386 -2.18
  79.0178 C5H3O+ 1 79.0178 -0.08
  81.0136 C5H2F+ 1 81.0135 1.58
  82.0214 C5H3F+ 1 82.0213 0.48
  83.0292 C5H4F+ 1 83.0292 -0.03
  89.0386 C7H5+ 1 89.0386 -0.1
  90.9991 C3HF2O+ 1 90.999 0.89
  94.0214 C6H3F+ 1 94.0213 0.4
  94.995 C5H3S+ 1 94.995 0.36
  95.0491 C6H7O+ 1 95.0491 -0.42
  96.0373 C6H5F+ 1 96.037 2.94
  97.0107 C5H5S+ 1 97.0106 0.84
  98.0154 C8H2+ 1 98.0151 2.74
  99.0041 C5HF2+ 1 99.0041 0.05
  99.0233 C8H3+ 1 99.0229 3.84
  101.0198 C5H3F2+ 1 101.0197 0.22
  108.0028 C6H4S+ 2 108.0028 -0.64
  109.0449 C7H6F+ 1 109.0448 0.67
  110.0162 C6H3FO+ 1 110.0162 -0.11
  111.0241 C6H4FO+ 1 111.0241 0.56
  112.012 C6H2F2+ 1 112.0119 0.79
  112.0319 C6H5FO+ 1 112.0319 -0.08
  113.0197 C6H3F2+ 1 113.0197 -0.12
  113.0397 C6H6FO+ 1 113.0397 -0.03
  113.9934 C5H3FS+ 1 113.9934 -0.27
  114.0274 C6H4F2+ 1 114.0276 -1.34
  115.0013 C5H4FS+ 1 115.0012 0.45
  119.0104 C5H2F3+ 1 119.0103 0.39
  120.0181 C5H3F3+ 1 120.0181 -0.33
  121.0258 C5H4F3+ 1 121.026 -1.49
  125.0198 C7H3F2+ 1 125.0197 0.52
  127.0354 C7H5F2+ 1 127.0354 0.26
  129.0151 C6H3F2O+ 1 129.0146 3.74
  131.0305 C6H5F2O+ 1 131.0303 1.51
  132.0181 C6H3F3+ 1 132.0181 -0.01
  141.0147 C7H3F2O+ 1 141.0146 0.49
  141.026 C3H8FNO2S+ 2 141.0254 3.89
  142.0225 C7H4F2O+ 1 142.0225 0.3
  143.0104 C7H2F3+ 1 143.0103 0.51
  144.0182 C7H3F3+ 1 144.0181 0.43
  144.9923 C8HO3+ 3 144.992 1.95
  145.0259 C7H4F3+ 1 145.026 -0.19
  149.0213 C6H4F3O+ 1 149.0209 3.04
  156.9918 C7H3F2S+ 2 156.9918 0.02
  160.0131 C7H3F3O+ 1 160.0131 0.17
  161.0208 C7H4F3O+ 1 161.0209 -0.47
  162.0286 C7H5F3O+ 1 162.0287 -0.54
  163.9902 C6H3F3S+ 2 163.9902 -0.01
  174.0157 C4H8F2O3S+ 3 174.0157 -0.09
  176.0079 C7H3F3O2+ 1 176.008 -0.6
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  50.0151 435198.5 77
  51.0042 356803.7 63
  51.0229 823476.5 145
  53.0386 219434 38
  57.0135 767626.2 135
  59.9664 234682.6 41
  62.0152 257540.3 45
  62.97 221790.3 39
  62.9899 717538 126
  63.0229 2804721.8 496
  68.9793 1248727.6 221
  68.9947 223152.7 39
  70.0213 1543419.4 273
  71.0292 193737.4 34
  74.0151 465774.2 82
  75.004 1092983.4 193
  75.0229 5239104 927
  77.0021 162643.8 28
  77.0194 125952.1 22
  77.0384 102273.1 18
  79.0178 651721.6 115
  81.0136 253333.7 44
  82.0214 109047 19
  83.0292 2460454.8 435
  89.0386 330996.4 58
  90.9991 136763.4 24
  94.0214 1788127.8 316
  94.995 3572301.5 632
  95.0491 524116.6 92
  96.0373 128195.6 22
  97.0107 368673.2 65
  98.0154 164936.4 29
  99.0041 202751.3 35
  99.0233 932124.9 164
  101.0198 5390425 954
  108.0028 452647.5 80
  109.0449 2132057 377
  110.0162 334177.9 59
  111.0241 142226.4 25
  112.012 286995.1 50
  112.0319 1454400.1 257
  113.0197 670208.6 118
  113.0397 141098.5 24
  113.9934 567696.8 100
  114.0274 327746 58
  115.0013 944458.1 167
  119.0104 1001458.6 177
  120.0181 1890421.9 334
  121.0258 331877.9 58
  125.0198 5644258.5 999
  127.0354 1463330.2 259
  129.0151 243630.3 43
  131.0305 201512.6 35
  132.0181 3606438 638
  141.0147 1221833.5 216
  141.026 943208 166
  142.0225 147264.1 26
  143.0104 4745105 839
  144.0182 1501043.5 265
  144.9923 146986.6 26
  145.0259 1155748.2 204
  149.0213 153521.2 27
  156.9918 1004594.2 177
  160.0131 491146.1 86
  161.0208 597144.4 105
  162.0286 2076294.6 367
  163.9902 1091228 193
  174.0157 206786.3 36
  176.0079 650352 115
//
