ACCESSION: MSBNK-Eawag-EQ364407
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-38433ad894a5e08f6ee0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.06
53.9974 C2NO+ 1 53.9974 0
54.0338 C3H4N+ 1 54.0338 -0.29
56.0495 C3H6N+ 1 56.0495 -0.1
63.0228 C5H3+ 1 63.0229 -2.01
64.0181 C4H2N+ 1 64.0182 -1.18
64.0306 C5H4+ 1 64.0308 -2.05
65.0386 C5H5+ 1 65.0386 -0.41
66.0338 C4H4N+ 1 66.0338 -0.54
66.0464 C5H6+ 1 66.0464 -0.63
67.0417 C4H5N+ 1 67.0417 -0.01
67.9892 C3O2+ 1 67.9893 -0.75
78.0338 C5H4N+ 1 78.0338 -0.58
80.0494 C5H6N+ 1 80.0495 -0.82
90.0338 C6H4N+ 1 90.0338 0.05
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 0.21
96.0443 C5H6NO+ 1 96.0444 -1.46
108.0443 C6H6NO+ 1 108.0444 -0.37
110.06 C6H8NO+ 1 110.06 -0.18
123.0136 C6H5NS+ 1 123.0137 -0.91
124.0216 C6H6NS+ 1 124.0215 0.27
167.0725 C12H9N+ 1 167.073 -2.64
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0151 167461.4 1
53.0022 1309038 12
53.0386 3987241.2 39
53.9974 355361.5 3
54.0338 444727.2 4
56.0495 401674.4 3
63.0228 363410.4 3
64.0181 162723.6 1
64.0306 139433.4 1
65.0386 100839592 999
66.0338 1830097.2 18
66.0464 10849167 107
67.0417 457786.4 4
67.9892 369688.6 3
78.0338 491667.2 4
80.0494 44702356 442
90.0338 369997.5 3
92.0495 14768251 146
93.0573 17208876 170
96.0443 147779.2 1
108.0443 12791667 126
110.06 1011924.6 10
123.0136 151073.3 1
124.0216 771555 7
167.0725 144501.2 1
//
