ACCESSION: MSBNK-Eawag-EQ01136905
RECORD_TITLE: Fluensulfone; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-052r-9400000000-03ee5880e59bb85b53eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0291 C3H4F+ 1 59.0292 -1.51
  65.0197 C2H3F2+ 1 65.0197 -1.24
  78.9403 CClS+ 1 78.9404 -1.5
  89.0196 C4H3F2+ 1 89.0197 -1.24
  92.9561 C2H2ClS+ 1 92.956 0.57
  109.0257 C4H4F3+ 1 109.026 -2.72
  117.9512 C3HClNS+ 1 117.9513 -0.24
  119.9668 C3H3ClNS+ 2 119.9669 -0.75
  121.946 C2HClNOS+ 1 121.9462 -1.43
  165.9184 C3HClNOS2+ 1 165.9183 0.68
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0291 217954.2 616
  65.0197 19042.7 53
  78.9403 69384.1 196
  89.0196 353227.9 999
  92.9561 32295.4 91
  109.0257 59872.4 169
  117.9512 51862.3 146
  119.9668 42490 120
  121.946 127189.3 359
  165.9184 63234.4 178
//