ACCESSION: MSBNK-Eawag-EQ029703
RECORD_TITLE: Dichlofluanid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-d846927977c947ce890d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 CH4FN3+ 1 77.0384 -2.16
  92.0163 C2H6NOS+ 1 92.0165 -1.32
  95.0491 C6H7O+ 1 95.0491 -0.22
  96.0028 C5H4S+ 1 96.0028 0.18
  98.9842 CH4ClO3+ 1 98.9843 -1.19
  110.0166 C3H6ClFN+ 2 110.0167 -1.47
  120.0808 C8H10N+ 1 120.0808 0.37
  121.0887 C8H11N+ 1 121.0886 1.07
  122.006 C6H4NS+ 1 122.0059 0.52
  123.0137 C6H5NS+ 1 123.0137 -0.01
  125.9871 C3H6Cl2N+ 2 125.9872 -0.8
  143.9797 C6H5ClS+ 1 143.9795 1.25
  153.0043 C7H4FNS+ 3 153.0043 0.07
  188.981 C7H5ClFNS+ 2 188.981 0.01
  223.9498 C7H5Cl2FNS+ 3 223.9498 -0.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0382 313919.5 4
  92.0163 153865.8 2
  95.0491 399474.7 5
  96.0028 257197.6 3
  98.9842 331066 4
  110.0166 181178.3 2
  120.0808 111024.8 1
  121.0887 510801 7
  122.006 217938.4 3
  123.0137 67449275.9 999
  125.9871 407324.2 6
  143.9797 68815.8 1
  153.0043 264628.7 3
  188.981 352325.8 5
  223.9498 1805953.9 26
//