ACCESSION: MSBNK-Eawag-EQ364405
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-052f-9400000000-e29e2bdac763fc5e250b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.15
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -1.03
55.0178 C3H3O+ 1 55.0178 -0.38
65.0385 C5H5+ 1 65.0386 -0.87
66.0338 C4H4N+ 1 66.0338 -0.99
66.0463 C5H6+ 1 66.0464 -0.93
68.0494 C4H6N+ 1 68.0495 -0.82
69.0335 C4H5O+ 1 69.0335 -0.6
78.0337 C5H4N+ 1 78.0338 -1.61
79.0178 C5H3O+ 1 79.0178 -0.65
80.0494 C5H6N+ 1 80.0495 -1.19
83.049 C5H7O+ 1 83.0491 -1.58
90.0339 C6H4N+ 1 90.0338 0.49
92.0494 C6H6N+ 1 92.0495 -0.82
93.0572 C6H7N+ 1 93.0573 -0.65
96.0443 C5H6NO+ 1 96.0444 -0.94
108.0443 C6H6NO+ 1 108.0444 -0.93
109.0522 C6H7NO+ 1 109.0522 0.14
110.06 C6H8NO+ 1 110.06 -0.82
120.0556 C6H6N3+ 1 120.0556 -0.2
124.0215 C6H6NS+ 1 124.0215 -0.3
140.0161 C6H6NOS+ 1 140.0165 -2.65
156.0113 C6H6NO2S+ 1 156.0114 -0.42
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0021 221793 1
53.0385 323505.6 2
54.0338 215564.2 1
55.0178 201999 1
65.0385 71670440 639
66.0338 546894.7 4
66.0463 2198775 19
68.0494 2694893.8 24
69.0335 164251.9 1
78.0337 427302 3
79.0178 495385 4
80.0494 19958738 178
83.049 166030.5 1
90.0339 185510.9 1
92.0494 111951632 999
93.0572 34426804 307
96.0443 360447.9 3
108.0443 100704320 898
109.0522 394702.6 3
110.06 12949547 115
120.0556 774002.9 6
124.0215 288630.1 2
140.0161 286115.6 2
156.0113 859733.9 7
//
