ACCESSION: MSBNK-LCSB-LU085702
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 857
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5720
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5718
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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: NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.889 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7466634.3125
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 2.99.2

PK$SPLASH: splash10-0a4i-1910000000-43d56fd83755ef0f0ee8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.23
  54.0338 C3H4N+ 1 54.0338 0.07
  55.0178 C3H3O+ 1 55.0178 -0.01
  65.0384 C5H5+ 1 65.0386 -2.63
  68.0494 C4H6N+ 1 68.0495 -0.59
  69.0335 C4H5O+ 1 69.0335 -0.42
  78.0338 C5H4N+ 1 78.0338 0.27
  79.0179 C5H3O+ 1 79.0178 0.31
  82.0287 C4H4NO+ 1 82.0287 -0.72
  92.0494 C6H6N+ 1 92.0495 -0.54
  93.0573 C6H7N+ 1 93.0573 0.06
  95.0366 C5H5NO+ 1 95.0366 0.03
  96.0443 C5H6NO+ 1 96.0444 -0.48
  108.0443 C6H6NO+ 1 108.0444 -0.41
  110.06 C6H8NO+ 1 110.06 -0.18
  120.0556 C8H8O+ 1 120.057 -10.99
  140.0165 C6H6NOS+ 1 140.0165 0.26
  156.0113 C6H6NO2S+ 1 156.0114 -0.49
  188.9899 C9H3NO2S+ 1 188.9879 10.66
  249.0692 C12H13N2O2S+ 1 249.0692 -0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 12854.7 2
  54.0338 12591.6 2
  55.0178 14493.8 2
  65.0384 27618 4
  68.0494 231908.6 39
  69.0335 19779.9 3
  78.0338 25786 4
  79.0179 33287.9 5
  82.0287 7145.3 1
  92.0494 483719.5 82
  93.0573 228448.2 39
  95.0366 7477.4 1
  96.0443 38273.5 6
  108.0443 1771439.2 303
  110.06 77446.1 13
  120.0556 30740 5
  140.0165 7692.2 1
  156.0113 5827677.5 999
  188.9899 7864.6 1
  249.0692 1115238.8 191
//