ACCESSION: MSBNK-Athens_Univ-AU102401
RECORD_TITLE: Dapsone; LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.6 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1024
CH$NAME: Dapsone
CH$NAME: 4-(4-aminophenyl)sulfonylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2O2S
CH$EXACT_MASS: 248.0619
CH$SMILES: c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)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$LINK: KEGG
C07666
CH$LINK: PUBCHEM
CID:2955
CH$LINK: INCHIKEY
MQJKPEGWNLWLTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2849
CH$LINK: COMPTOX
DTXSID4020371
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.8-29.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 79.0208
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0a4i-5910000000-0c8eb03605a271970f1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0382 C4H5+ 1 53.0386 -7.67
54.0334 C3H4N+ 1 54.0338 -7.51
55.0177 C3H3O+ 1 55.0178 -2.02
60.0555 C3H8O+ 1 60.057 -24.08
65.0381 C5H5+ 1 65.0386 -7.48
66.0416 H6N2O2+ 1 66.0424 -11.64
68.0489 C4H6N+ 1 68.0495 -8.9
69.0328 C4H5O+ 1 69.0335 -9.29
74.095 C4H12N+ 1 74.0964 -19.65
78.0333 C5H4N+ 1 78.0338 -7.12
79.0177 C5H3O+ 1 79.0178 -1.53
80.0495 C5H6N+ 1 80.0495 0.05
82.029 C4H4NO+ 2 82.0287 3.29
92.0497 C6H6N+ 2 92.0495 2.87
93.0573 C6H7N+ 2 93.0573 0.53
94.0605 CH8N3O2+ 1 94.0611 -6.09
96.0442 C5H6NO+ 2 96.0444 -2.5
108.0464 C3H10NOS+ 2 108.0478 -12.23
109.0489 C6H7NO+ 1 109.0522 -30.58
110.061 C6H8NO+ 2 110.06 9.17
111.0638 C6H9NO+ 1 111.0679 -36.51
120.0559 C8H8O+ 2 120.057 -8.88
156.0116 C6H6NO2S+ 2 156.0114 1.37
157.0143 C9H3NO2+ 3 157.0158 -9.81
158.0076 C9H4NS+ 3 158.0059 10.97
249.0704 C12H13N2O2S+ 1 249.0692 4.88
250.0721 C11H12N3O2S+ 1 250.0645 30.46
251.0672 C11H13N3O2S+ 3 251.0723 -20.47
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0382 1080 8
54.0334 1088 8
55.0177 876 7
60.0555 1532 12
65.0381 16168 132
66.0416 976 8
68.0489 25832 212
69.0328 2296 18
74.095 760 6
78.0333 2364 19
79.0177 4320 35
80.0495 2092 17
82.029 728 5
92.0497 33124 272
93.0573 18160 149
94.0605 1336 10
96.0442 3516 28
108.0464 45412 373
109.0489 4180 34
110.061 11692 96
111.0638 708 5
120.0559 5440 44
156.0116 121572 999
157.0143 12084 99
158.0076 5236 43
249.0704 34296 281
250.0721 4492 36
251.0672 1288 10
//
