ACCESSION: MSBNK-Athens_Univ-AU313401
RECORD_TITLE: Dichlofluanid; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$SPLASH: splash10-00fr-0090000000-8a5bb801618c7393e9e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0813 C8H10N+ 2 120.0808 4
  121.0875 C8H11N+ 2 121.0886 -8.82
  123.0126 C3H5ClFN2+ 8 123.012 4.92
  124.0159 C3H7ClNO2+ 3 124.016 -0.92
  125.9858 C6H3ClO+ 6 125.9867 -6.77
  127.983 CH6NO2S2+ 8 127.9834 -3.67
  199.0514 C8H11N2O2S+ 1 199.0536 -11.1
  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
  269.0074 C9H12Cl2FN2S+ 1 269.0077 -0.91
  271.0046 C9H12[37]Cl[35]ClFN2S+ 1 271.0047 -0.37
  332.9699 C9H12Cl2FN2O2S2+ 1 332.9696 0.91
  333.974 C8[13]CH12Cl2FN2O2S2+ 1 333.9721 5.69
  334.9671 C9H12[37]Cl[35]ClFN2O2S2+ 1 334.9666 1.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  120.0813 428 6
  121.0875 1620 25
  123.0126 2636 40
  124.0159 512 7
  125.9858 1404 21
  127.983 880 13
  199.0514 332 5
  223.9493 64332 999
  224.9515 5608 87
  225.9459 37948 589
  226.949 2560 40
  269.0074 2584 40
  271.0046 2368 37
  332.9699 2580 40
  333.974 352 5
  334.9671 1848 28
//