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MassBank Record: MSBNK-LCSB-LU085701

Dapsone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU085701
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 15; 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 5709
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5707
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 5495059.0625
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$SPLASH: splash10-052b-0890000000-7542d7f0cb4aa5e3c267
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.83
  68.0495 C4H6N+ 1 68.0495 -0.14
  79.0178 C5H3O+ 1 79.0178 -1.05
  92.0493 C6H6N+ 1 92.0495 -1.87
  93.0572 C6H7N+ 1 93.0573 -0.76
  96.0443 C5H6NO+ 1 96.0444 -0.96
  108.0444 C6H6NO+ 1 108.0444 -0.27
  110.0601 C6H8NO+ 1 110.06 0.23
  120.0559 C8H8O+ 1 120.057 -9.21
  140.0168 C6H6NOS+ 1 140.0165 2.77
  156.0113 C6H6NO2S+ 1 156.0114 -0.19
  188.99 C9H3NO2S+ 1 188.9879 10.9
  249.0692 C12H13N2O2S+ 1 249.0692 0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0387 5426.9 1
  68.0495 28231.6 6
  79.0178 5146.1 1
  92.0493 80241.4 18
  93.0572 51898.4 12
  96.0443 5514.3 1
  108.0444 281852.9 65
  110.0601 9672.3 2
  120.0559 5648.6 1
  140.0168 7512.2 1
  156.0113 3934328.2 911
  188.99 6915.9 1
  249.0692 4310758.5 999
//

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