ACCESSION: MSBNK-Athens_Univ-AU313402
RECORD_TITLE: Dichlofluanid; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 332.9698
MS$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$SPLASH: splash10-00di-0490000000-5de6d1b69e864568e102
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0876 C8H11N+ 2 121.0886 -7.87
  122.0043 C3H4ClFN2+ 7 122.0042 1.31
  123.0131 C3H5ClFN2+ 8 123.012 4.92
  125.9857 C6H3ClO+ 6 125.9867 -7.57
  127.9825 Cl2H10OS+ 7 127.9824 0.52
  153.0048 CH12ClNOS2+ 7 153.0043 3.22
  188.9795 CH10Cl2FNO2S+ 9 188.9788 3.89
  190.976 C4H9ClFOS2+ 11 190.9762 -1.18
  199.0526 C8H11N2O2S+ 1 199.0536 -5.01
  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$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  121.0876 560 13
  122.0043 556 13
  123.0131 31748 761
  125.9857 652 15
  127.9825 424 10
  153.0048 436 10
  188.9795 812 19
  190.976 388 9
  199.0526 316 7
  223.9493 41636 999
  224.9515 4004 96
  225.9459 26264 630
  226.949 1272 30
//