ACCESSION: MSBNK-Eawag-EQ029706
RECORD_TITLE: Dichlofluanid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-3900000000-e1e6700ec6085b08d62c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.37
51.023 C4H3+ 1 51.0229 1.24
53.0387 C4H5+ 1 53.0386 2.14
65.0386 C5H5+ 1 65.0386 0.21
69.9871 C3H2S+ 1 69.9872 -0.61
75.9949 C2H3ClN+ 1 75.9949 1.01
77.0385 C6H5+ 1 77.0386 -0.73
79.0416 C5H5N+ 1 79.0417 -0.13
81.0335 C5H5O+ 1 81.0335 -0.26
91.0416 C6H5N+ 1 91.0417 -1.1
92.0164 C2H6NOS+ 1 92.0165 -0.99
95.0491 C6H7O+ 1 95.0491 -0.22
96.0028 C5H4S+ 1 96.0028 -0.34
97.0106 C5H5S+ 1 97.0106 -0.59
98.9842 CH4ClO3+ 1 98.9843 -1.8
100.9357 CCl2F+ 1 100.9356 1.59
105.0447 C6H5N2+ 1 105.0447 -0.23
109.0106 C6H5S+ 1 109.0106 -0.25
110.0168 C3H6ClFN+ 2 110.0167 0.53
120.0807 C8H10N+ 1 120.0808 -0.88
121.0887 C8H11N+ 1 121.0886 0.74
122.0059 C6H4NS+ 1 122.0059 0.27
123.0136 C6H5NS+ 1 123.0137 -0.58
125.987 C3H6Cl2N+ 2 125.9872 -1.12
127.9926 C5H4O2S+ 2 127.9927 -0.17
153.0043 C7H4FNS+ 3 153.0043 -0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0152 97738.2 2
51.023 93086.7 2
53.0387 100718.8 2
65.0386 65175.7 1
69.9871 119011.3 2
75.9949 89347.7 2
77.0385 1105741.3 27
79.0416 80981.2 2
81.0335 166083.4 4
91.0416 69324.7 1
92.0164 89654.5 2
95.0491 12412076.6 307
96.0028 3989795.4 98
97.0106 273761 6
98.9842 306656.5 7
100.9357 115694.4 2
105.0447 2887305 71
109.0106 85204.2 2
110.0168 95174.7 2
120.0807 280841 6
121.0887 46066.5 1
122.0059 3055315.5 75
123.0136 40385686.4 999
125.987 163970.8 4
127.9926 226486.4 5
153.0043 125594.6 3
//
