ACCESSION: MSBNK-Eawag-EQ029701
RECORD_TITLE: Dichlofluanid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-00di-0190000000-00cb52d6d9feccbb64ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.68
  91.0414 C6H5N+ 1 91.0417 -2.97
  110.0167 C3H6ClFN+ 2 110.0167 -0.01
  121.0885 C8H11N+ 1 121.0886 -0.42
  123.0135 C6H5NS+ 1 123.0137 -2.21
  125.9871 C3H6Cl2N+ 2 125.9872 -0.48
  176.9892 C2H7ClFN2O2S+ 2 176.9895 -1.7
  188.9809 C7H5ClFNS+ 2 188.981 -0.67
  199.0534 C8H11N2O2S+ 1 199.0536 -0.88
  223.9497 C7H5Cl2FNS+ 2 223.9498 -0.45
  254.994 C8H11ClFNOS2+ 1 254.9949 -3.58
  269.0077 C9H12Cl2FN2S+ 1 269.0077 0.04
  332.9695 C9H12Cl2FN2O2S2+ 1 332.9696 -0.15
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0384 141089.2 2
  91.0414 76119 1
  110.0167 310522.8 4
  121.0885 2338692.2 35
  123.0135 4935607.1 74
  125.9871 1501523.8 22
  176.9892 151126.4 2
  188.9809 94631.6 1
  199.0534 236355.5 3
  223.9497 66628913.2 999
  254.994 92893.6 1
  269.0077 787657 11
  332.9695 477114.1 7
//