ACCESSION: MSBNK-Eawag-EQ00348853
RECORD_TITLE: Isoxaflutole; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 7.728 min

MS$FOCUSED_ION: BASE_PEAK 116.9287
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0366
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4704394.01
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$SPLASH: splash10-004i-9000000000-4630d596ed34e6da6201
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.37
  78.9859 CH3O2S- 1 78.9859 0.11
  108.0455 C6H6NO- 1 108.0455 0.14
  159.0427 C8H6F3- 1 159.0427 0.1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  63.9624 594919.5 454
  78.9859 1307515 999
  108.0455 77025 58
  159.0427 13857 10
//