ACCESSION: MSBNK-Eawag-EQ01136902
RECORD_TITLE: Fluensulfone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11369

CH$NAME: Fluensulfone
CH$NAME: 5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅ClF₃NO₂S₂
CH$EXACT_MASS: 290.9402
CH$SMILES: C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl
CH$IUPAC: InChI=1S/C7H5ClF3NO2S2/c8-5-3-12-7(15-5)16(13,14)2-1-4(9)6(10)11/h3H,1-2H2
CH$LINK: CAS 318290-98-1
CH$LINK: CHEBI 131597
CH$LINK: PUBCHEM CID:11534927
CH$LINK: INCHIKEY XSNMWAPKHUGZGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9709710

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319
AC$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 6.848 min

MS$FOCUSED_ION: BASE_PEAK 326.0275
MS$FOCUSED_ION: PRECURSOR_M/Z 291.9475
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-066u-1950000000-5cb284c49ec65e661658
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0196 C2H3F2+ 1 65.0197 -2.53
  89.0197 C4H3F2+ 1 89.0197 -0.64
  109.0258 C4H4F3+ 1 109.026 -1.32
  119.9667 C3H3ClNS+ 2 119.9669 -1.83
  132.9744 C7HOS+ 2 132.9743 1.17
  165.9181 C3HClNOS2+ 1 165.9183 -1.25
  187.973 C7H4ClFNS+ 3 187.9732 -0.8
  227.9852 C7H6ClF3NS+ 1 227.9856 -1.62
  291.9472 C7H6ClF3NO2S2+ 1 291.9475 -0.89
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0196 25167.6 46
  89.0197 89179 165
  109.0258 344955.2 640
  119.9667 76249.7 141
  132.9744 29635.9 55
  165.9181 517374.6 961
  187.973 42394.6 78
  227.9852 60522.9 112
  291.9472 537791.2 999
//