ACCESSION: MSBNK-Eawag-EQ01136906
RECORD_TITLE: Fluensulfone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4r-9300000000-4b7d26b6a02885fddf45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9794 C2HS+ 1 56.9793 0.47
  59.0291 C3H4F+ 1 59.0292 -1.32
  68.9946 CF3+ 1 68.9947 -1.16
  78.9404 CClS+ 1 78.9404 0.63
  82.9824 C3HNS+ 1 82.9824 0.06
  89.0196 C4H3F2+ 1 89.0197 -1.41
  92.9561 C2H2ClS+ 1 92.956 0.98
  109.0259 C4H4F3+ 1 109.026 -0.13
  117.9511 C3HClNS+ 1 117.9513 -1.46
  119.967 C3H3ClNS+ 3 119.9669 0.9
  121.9461 C2HClNOS+ 2 121.9462 -0.87
  132.9745 C7HOS+ 2 132.9743 1.75
  165.9186 C3HClNOS2+ 2 165.9183 1.97
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.9794 11346.2 41
  59.0291 272030.7 999
  68.9946 12719 46
  78.9404 63477.7 233
  82.9824 10653.8 39
  89.0196 201290.3 739
  92.9561 29001.6 106
  109.0259 19158.8 70
  117.9511 70104.1 257
  119.967 20971.4 77
  121.9461 83997.8 308
  132.9745 11363.9 41
  165.9186 20829.3 76
//