ACCESSION: MSBNK-Athens_Univ-AU313403
RECORD_TITLE: Dichlofluanid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3134

CH$NAME: Dichlofluanid
CH$NAME: N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁Cl₂FN₂O₂S₂
CH$EXACT_MASS: 331.9623032
CH$SMILES: CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1
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$LINK: CHEBI 74875
CH$LINK: KEGG C18820
CH$LINK: PUBCHEM CID:14145
CH$LINK: INCHIKEY WURGXGVFSMYFCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13520
CH$LINK: COMPTOX DTXSID5041851

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 332.9693
MS$FOCUSED_ION: PRECURSOR_M/Z 332.9696
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0930000000-f9524b70b829436ff155
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0797 C8H10N+ 2 120.0808 -8.57
  121.0893 C5H12FNO+ 2 121.0897 -3.48
  122.0048 C3H4ClFN2+ 8 122.0042 5.35
  123.013 C6H5NS+ 8 123.0137 -5.62
  153.0034 C4H9O2S2+ 7 153.0038 -2.83
  188.9796 CH10Cl2FNO2S+ 9 188.9788 4.09
  223.9493 C4H10Cl2O2S2+ 9 223.9494 -0.26
  224.9515 C3[13]CH10Cl2O2S2+ 1 224.9518 -1.33
  225.9459 C4H10[37]Cl[35]ClO2S2+ 1 225.9463 -1.77
  226.949 C3[13]CH10[37]Cl[35]ClO2S2+ 1 226.9488 0.88
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  120.0797 460 6
  121.0893 444 6
  122.0048 1520 21
  123.013 69316 999
  153.0034 956 13
  188.9796 896 12
  223.9493 14436 208
  224.9515 1688 24
  225.9459 8056 116
  226.949 580 8
//