ACCESSION: MSBNK-Athens_Univ-AU313404
RECORD_TITLE: Dichlofluanid; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-00di-0900000000-ee99a58a87dcb11f463c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0795 C8H10N+ 2 120.0808 -10.8
  122.0051 C6H4NS+ 8 122.0059 -6.53
  123.0131 C6H5NS+ 8 123.0137 -5.12
  153.002 CH9ClFNO2S+ 9 153.0021 -0.4
  223.9502 C7H5Cl2FNS+ 9 223.9498 1.63
  225.9439 C7H8Cl2S2+ 10 225.9439 0.17
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  120.0795 376 5
  122.0051 2792 41
  123.0131 67240 999
  153.002 664 9
  223.9502 992 14
  225.9439 460 6
//