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MassBank Record: MSBNK-LCSB-LU085706

Dapsone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU085706
RECORD_TITLE: Dapsone; LC-ESI-QFT; MS2; CE: 90; 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 5675
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5671
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6492834.875
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$SPLASH: splash10-014l-9200000000-aea6af6bed5cf4b38c81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.23
  53.0386 C4H5+ 1 53.0386 0.15
  54.0338 C3H4N+ 1 54.0338 0.29
  55.0178 C3H3O+ 1 55.0178 -1.26
  55.0543 C4H7+ 1 55.0542 1.16
  56.0494 C3H6N+ 1 56.0495 -0.83
  65.0385 C5H5+ 1 65.0386 -0.52
  66.0464 C5H6+ 1 66.0464 -0.68
  67.0416 C4H5N+ 1 67.0417 -0.67
  68.0494 C4H6N+ 1 68.0495 -0.48
  69.0335 C4H5O+ 1 69.0335 -0.42
  78.0338 C5H4N+ 1 78.0338 -0.41
  79.0179 C5H3O+ 1 79.0178 0.79
  80.0494 C5H6N+ 1 80.0495 -0.44
  83.0491 C5H7O+ 1 83.0491 -0.24
  90.0338 C6H4N+ 1 90.0338 0.09
  92.0495 C6H6N+ 1 92.0495 -0.12
  93.0573 C6H7N+ 1 93.0573 -0.11
  96.0445 C5H6NO+ 1 96.0444 0.79
  108.0444 C6H6NO+ 1 108.0444 -0.34
  109.0522 C6H7NO+ 1 109.0522 0.19
  110.06 C6H8NO+ 1 110.06 -0.18
  114.9709 C3HNO2S+ 1 114.9723 -11.46
  120.0556 C8H8O+ 1 120.057 -11.76
  124.0216 C6H6NS+ 1 124.0215 0.28
  124.0758 C7H10NO+ 1 124.0757 1.22
  140.0167 C6H6NOS+ 1 140.0165 1.68
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0022 29788.2 9
  53.0386 42599.8 13
  54.0338 6088.4 1
  55.0178 4427.4 1
  55.0543 7531.9 2
  56.0494 10890.8 3
  65.0385 3205123.8 999
  66.0464 166488.4 51
  67.0416 3629.3 1
  68.0494 46091.4 14
  69.0335 3509.4 1
  78.0338 11978.4 3
  79.0179 10137.6 3
  80.0494 1145569.2 357
  83.0491 15681.8 4
  90.0338 5558.7 1
  92.0495 1473311.4 459
  93.0573 871092.7 271
  96.0445 7278.8 2
  108.0444 1521724.9 474
  109.0522 8010.2 2
  110.06 350445.6 109
  114.9709 4240.2 1
  120.0556 14053.8 4
  124.0216 16792.3 5
  124.0758 7618.3 2
  140.0167 6414.6 1
//

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