ACCESSION: MSBNK-Eawag-EQ364409
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-4ab9019e60b1718d1d29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 0.66
  52.0182 C3H2N+ 1 52.0182 0.28
  52.0307 C4H4+ 1 52.0308 -0.41
  53.0022 C3HO+ 1 53.0022 0.36
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.18
  54.0338 C3H4N+ 1 54.0338 0.08
  55.0179 C3H3O+ 1 55.0178 0.34
  56.0495 C3H6N+ 1 56.0495 -0.1
  62.0151 C5H2+ 1 62.0151 -0.35
  63.0229 C5H3+ 1 63.0229 -0.1
  64.0182 C4H2N+ 1 64.0182 -0.09
  64.0307 C5H4+ 1 64.0308 -0.02
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0338 C4H4N+ 1 66.0338 -0.24
  66.0464 C5H6+ 1 66.0464 -0.33
  67.0417 C4H5N+ 1 67.0417 0.14
  67.9892 C3O2+ 1 67.9893 -0.89
  74.0151 C6H2+ 1 74.0151 -0.56
  75.0229 C6H3+ 1 75.0229 -0.75
  76.0307 C6H4+ 1 76.0308 -0.28
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0087 C3N3+ 1 78.0087 -0.04
  78.0338 C5H4N+ 1 78.0338 -0.71
  80.0494 C5H6N+ 1 80.0495 -0.57
  89.0385 C7H5+ 1 89.0386 -0.97
  90.0337 C6H4N+ 1 90.0338 -1.39
  91.0417 C6H5N+ 1 91.0417 0.1
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0573 C6H7N+ 1 93.0573 0.21
  95.0491 C6H7O+ 1 95.0491 -0.33
  96.0443 C5H6NO+ 1 96.0444 -1.25
  97.0105 C5H5S+ 1 97.0106 -1.21
  105.0446 C6H5N2+ 1 105.0447 -0.81
  108.0443 C6H6NO+ 1 108.0444 -0.65
  115.0542 C9H7+ 1 115.0542 -0.32
  123.0136 C6H5NS+ 1 123.0137 -1.15
  124.0215 C6H6NS+ 1 124.0215 -0.05
  130.0651 C9H8N+ 1 130.0651 -0.5
  139.0542 C11H7+ 2 139.0542 -0.26
  140.0493 C10H6N+ 1 140.0495 -1.33
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0151 821150.9 30
  51.023 1486888.1 54
  52.0182 836683.5 30
  52.0307 59982.3 2
  53.0022 3182620.2 116
  53.0386 8283285 303
  53.9975 920396.8 33
  54.0338 1598011.2 58
  55.0179 120411.6 4
  56.0495 165776.2 6
  62.0151 385600.2 14
  63.0229 1033524.5 37
  64.0182 508368.8 18
  64.0307 185436.2 6
  65.0386 27270692 999
  66.0338 1236665 45
  66.0464 5488893.5 201
  67.0417 464957.3 17
  67.9892 646096.2 23
  74.0151 258438 9
  75.0229 158855.8 5
  76.0307 66784.4 2
  77.0385 74715.7 2
  78.0087 155543.4 5
  78.0338 759299.7 27
  80.0494 11754895 430
  89.0385 186014.5 6
  90.0337 27894.3 1
  91.0417 206300.5 7
  92.0495 2450670 89
  93.0573 1720353.2 63
  95.0491 180122.6 6
  96.0443 167003.6 6
  97.0105 62509.5 2
  105.0446 62739.1 2
  108.0443 355228.9 13
  115.0542 163535.1 5
  123.0136 269927.6 9
  124.0215 77315.5 2
  130.0651 44257.2 1
  139.0542 247183.5 9
  140.0493 129442.5 4
//