ACCESSION: MSBNK-Eawag-EQ364408
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3644
CH$NAME: Dapsone
CH$NAME: 4-(4-aminophenyl)sulfonylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2O2S
CH$EXACT_MASS: 248.06195
CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
CH$LINK: CAS
80-08-0
CH$LINK: CHEBI
4325
CH$LINK: KEGG
C07666
CH$LINK: PUBCHEM
CID:2955
CH$LINK: INCHIKEY
MQJKPEGWNLWLTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2849
CH$LINK: COMPTOX
DTXSID4020371
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.0685
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014i-9000000000-e4782e47ceb05d1ffbda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 -0.3
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 -0.37
54.0338 C3H4N+ 1 54.0338 0.08
55.0178 C3H3O+ 1 55.0178 -0.38
56.0495 C3H6N+ 1 56.0495 -0.28
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 -0.58
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.41
66.0338 C4H4N+ 1 66.0338 -0.69
66.0464 C5H6+ 1 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -0.75
67.9892 C3O2+ 1 67.9893 -0.75
75.0228 C6H3+ 1 75.0229 -1.29
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.6
78.0087 C3N3+ 1 78.0087 -0.17
78.0338 C5H4N+ 1 78.0338 -0.33
80.0494 C5H6N+ 1 80.0495 -0.82
90.0339 C6H4N+ 1 90.0338 1.05
91.0416 C6H5N+ 1 91.0417 -0.23
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 0.1
95.0491 C6H7O+ 1 95.0491 -0.75
96.0443 C5H6NO+ 1 96.0444 -0.94
97.0106 C5H5S+ 1 97.0106 -0.59
105.0447 C6H5N2+ 1 105.0447 -0.61
108.0443 C6H6NO+ 1 108.0444 -0.46
110.06 C6H8NO+ 1 110.06 -0.28
115.0542 C9H7+ 1 115.0542 -0.06
123.0137 C6H5NS+ 1 123.0137 -0.18
124.0215 C6H6NS+ 1 124.0215 -0.3
139.0543 C11H7+ 1 139.0542 0.46
140.0495 C10H6N+ 1 140.0495 0.25
166.0649 C12H8N+ 1 166.0651 -1.24
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0151 377657.3 5
51.0229 661338.9 10
52.0182 380606.6 5
53.0022 2524857 39
53.0386 8544870 133
53.9974 773698.3 12
54.0338 1375742.9 21
55.0178 67203.3 1
56.0495 405335 6
62.0151 149724.4 2
63.0229 560516.9 8
64.0182 476622.4 7
64.0307 80898.9 1
65.0386 64161864 999
66.0338 1814666.9 28
66.0464 10968028 170
67.0416 670156.1 10
67.9892 684920.6 10
75.0228 137014.9 2
76.0307 147058.8 2
77.0385 77335.4 1
78.0087 126958 1
78.0338 719232.6 11
80.0494 29997218 467
90.0339 166298.6 2
91.0416 203121.3 3
92.0495 5365587 83
93.0573 6470108.5 100
95.0491 130060.3 2
96.0443 173827.6 2
97.0106 76794.1 1
105.0447 140021.5 2
108.0443 2078881.2 32
110.06 166455.3 2
115.0542 150378.1 2
123.0137 381044.5 5
124.0215 230418.2 3
139.0543 160432.5 2
140.0495 66888.3 1
166.0649 67663.6 1
//
