ACCESSION: MSBNK-Eawag-EQ01136903
RECORD_TITLE: Fluensulfone; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0670-4900000000-36eace5225aff2491a2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0291 C3H4F+ 1 59.0292 -0.54
  65.0196 C2H3F2+ 1 65.0197 -1.71
  78.9403 CClS+ 1 78.9404 -0.63
  89.0197 C4H3F2+ 1 89.0197 -0.9
  109.0259 C4H4F3+ 1 109.026 -0.69
  119.9667 C3H3ClNS+ 2 119.9669 -1.9
  121.9458 C2HClNOS+ 1 121.9462 -3.12
  132.9744 C7HOS+ 2 132.9743 1.17
  165.9182 C3HClNOS2+ 1 165.9183 -0.61
  187.9727 C7H4ClFNS+ 2 187.9732 -2.5
  291.948 C7H6ClF3NO2S2+ 1 291.9475 1.82
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0291 55202.6 128
  65.0196 57933.1 135
  78.9403 11491.7 26
  89.0197 350682.9 818
  109.0259 409591.3 955
  119.9667 66653.7 155
  121.9458 36083.7 84
  132.9744 45757.4 106
  165.9182 428192.3 999
  187.9727 33804.3 78
  291.948 22352 52
//