ACCESSION: MSBNK-Eawag-EQ029702
RECORD_TITLE: Dichlofluanid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 297

CH$NAME: Dichlofluanid
CH$NAME: 1,1-dichloro-N-(dimethylsulfamoyl)-1-fluoro-N-phenylmethanesulfenamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁Cl₂FN₂O₂S₂
CH$EXACT_MASS: 331.96230
CH$SMILES: N(c1ccccc1)(S(N(C)C)(=O)=O)SC(F)(Cl)Cl
CH$IUPAC: InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
CH$LINK: CAS 1085-98-9
CH$LINK: PUBCHEM CID:14145
CH$LINK: INCHIKEY WURGXGVFSMYFCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13520
CH$LINK: COMPTOX DTXSID5041851

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 223.9499
MS$FOCUSED_ION: PRECURSOR_M/Z 332.9696
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00di-0950000000-c2eb3e0a202590362a54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.25
  92.0164 C2H6NOS+ 1 92.0165 -0.34
  95.0491 C6H7O+ 1 95.0491 -0.54
  98.9842 CH4ClO3+ 1 98.9843 -1.9
  110.0167 C3H6ClFN+ 2 110.0167 -0.56
  121.0886 C8H11N+ 1 121.0886 0.32
  122.0059 C6H4NS+ 1 122.0059 -0.3
  123.0137 C6H5NS+ 1 123.0137 -0.18
  125.9871 C3H6Cl2N+ 2 125.9872 -0.72
  142.9717 C6H4ClS+ 1 142.9717 0.24
  143.9794 C6H5ClS+ 2 143.9795 -0.7
  153.0041 C7H4FNS+ 3 153.0043 -1.04
  187.9732 CH12Cl2NOS2+ 3 187.9732 -0.04
  188.9809 C7H5ClFNS+ 2 188.981 -0.25
  223.9498 C7H5Cl2FNS+ 2 223.9498 -0.31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0385 222299.4 4
  92.0164 83378.5 1
  95.0491 138912.1 2
  98.9842 354591.8 7
  110.0167 276942.8 5
  121.0886 1137179.5 24
  122.0059 55445.3 1
  123.0137 47052492.8 999
  125.9871 734811.4 15
  142.9717 70611.7 1
  143.9794 78426.8 1
  153.0041 262563.6 5
  187.9732 262816.2 5
  188.9809 583606 12
  223.9498 28656392.4 608
//