ACCESSION: MSBNK-Eawag-EQ029705
RECORD_TITLE: Dichlofluanid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-1900000000-9a7c048dec070abcf761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.24
77.0384 C6H5+ 1 77.0386 -1.64
91.0415 C6H5N+ 1 91.0417 -1.98
92.0164 C2H6NOS+ 1 92.0165 -1.21
95.0491 C6H7O+ 1 95.0491 -0.12
96.0028 C5H4S+ 1 96.0028 -0.23
97.0107 C5H5S+ 1 97.0106 0.23
98.9842 CH4ClO3+ 1 98.9843 -1.9
100.9356 CCl2F+ 1 100.9356 0.4
105.0447 C6H5N2+ 1 105.0447 -0.23
109.0106 C6H5S+ 1 109.0106 0.02
110.0166 C3H6ClFN+ 2 110.0167 -1.1
120.0807 C8H10N+ 1 120.0808 -0.63
121.0888 C8H11N+ 1 121.0886 2.06
122.006 C6H4NS+ 1 122.0059 0.6
123.0137 C6H5NS+ 1 123.0137 -0.42
125.987 C3H6Cl2N+ 2 125.9872 -1.28
127.9925 C5H4O2S+ 2 127.9927 -0.95
153.0043 C7H4FNS+ 3 153.0043 -0.33
154.012 C7H5FNS+ 2 154.0121 -0.55
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
51.023 79876.6 1
77.0384 640520 11
91.0415 73175.7 1
92.0164 142339.8 2
95.0491 4816724.6 82
96.0028 1982803.2 34
97.0107 187121.3 3
98.9842 325714.4 5
100.9356 74981.8 1
105.0447 971418.8 16
109.0106 106013.7 1
110.0166 146533.2 2
120.0807 308646.8 5
121.0888 179636.5 3
122.006 1842335.1 31
123.0137 58082160.6 999
125.987 192134.7 3
127.9925 98598.6 1
153.0043 107779.6 1
154.012 74769.4 1
//
