ACCESSION: MSBNK-Eawag-EQ00348809
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-004i-9100000000-9579759637d2d694334a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.95
  51.0041 CHF2+ 1 51.0041 0.94
  51.023 C4H3+ 1 51.0229 0.59
  53.0021 C3HO+ 1 53.0022 -0.97
  53.0386 C4H5+ 1 53.0386 -0.4
  57.0136 C3H2F+ 1 57.0135 0.94
  61.0072 C5H+ 1 61.0073 -0.52
  62.0151 C5H2+ 1 62.0151 0.11
  63.0229 C5H3+ 1 63.0229 0.19
  65.0386 C5H5+ 1 65.0386 0.46
  68.0057 C4HF+ 1 68.0057 0.52
  68.9794 C3HS+ 1 68.9793 0.26
  68.9947 CF3+ 1 68.9947 0.02
  70.0214 C4H3F+ 1 70.0213 0.56
  74.0151 C6H2+ 1 74.0151 0
  75.0041 C3HF2+ 1 75.0041 0.01
  75.0229 C6H3+ 1 75.0229 -0.08
  81.0136 C5H2F+ 1 81.0135 0.74
  82.0213 C5H3F+ 1 82.0213 0.11
  83.0292 C5H4F+ 1 83.0292 0.52
  87.0229 C7H3+ 1 87.0229 -0.34
  88.0118 C4H2F2+ 1 88.0119 -1.45
  89.0387 C7H5+ 1 89.0386 0.84
  92.9794 C5HS+ 1 92.9793 0.77
  92.9946 C3F3+ 1 92.9947 -0.48
  93.0134 C6H2F+ 1 93.0135 -0.71
  94.0214 C6H3F+ 1 94.0213 0.48
  94.995 C5H3S+ 1 94.995 0.28
  95.0493 C6H7O+ 1 95.0491 1.35
  98.0151 C8H2+ 1 98.0151 0.48
  99.0042 C5HF2+ 1 99.0041 0.9
  99.0232 C8H3+ 1 99.0229 3.07
  101.0197 C5H3F2+ 1 101.0197 -0.15
  112.9858 C5H2FS+ 1 112.9856 2.05
  113.0199 C6H3F2+ 1 113.0197 1.5
  119.0106 C5H2F3+ 1 119.0103 2.12
  123.0038 C7HF2+ 1 123.0041 -2.02
  125.0198 C7H3F2+ 1 125.0197 0.58
  132.0184 C6H3F3+ 1 132.0181 2.07
  143.0104 C7H2F3+ 1 143.0103 0.62
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  50.0151 1649745 206
  51.0041 678797.6 85
  51.023 1209801.6 151
  53.0021 294698.3 36
  53.0386 165038 20
  57.0136 1460259.8 183
  61.0072 356941.2 44
  62.0151 1068957.6 134
  63.0229 3061538.5 383
  65.0386 135482.9 16
  68.0057 1007273.2 126
  68.9794 1406956.4 176
  68.9947 837517.9 104
  70.0214 720274.5 90
  74.0151 4017449.5 503
  75.0041 2572335.2 322
  75.0229 7968433 999
  81.0136 681172.8 85
  82.0213 122002.9 15
  83.0292 645897.8 80
  87.0229 301821.3 37
  88.0118 95067.9 11
  89.0387 217697.9 27
  92.9794 161186.4 20
  92.9946 256670.2 32
  93.0134 488748 61
  94.0214 1511443.6 189
  94.995 526338.1 65
  95.0493 227846.4 28
  98.0151 393240.8 49
  99.0042 925600.2 116
  99.0232 166100.8 20
  101.0197 544935.9 68
  112.9858 193200.9 24
  113.0199 89252.3 11
  119.0106 127206.4 15
  123.0038 375977.4 47
  125.0198 2004948.2 251
  132.0184 149233.1 18
  143.0104 1698941.2 212
//
