ACCESSION: MSBNK-BAFG-CSL23111010070
RECORD_TITLE: 4-Amino-6-Chloro-1,3-Benzenedisulfonamide; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 4-Amino-6-Chloro-1,3-Benzenedisulfonamide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C6H8ClN3O4S2
CH$EXACT_MASS: 284.9645
CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N
CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
CH$LINK: CAS 121-30-2
CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.984 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 285.9718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0kmi-1960000000-3dcbbf2bfeb3852af581
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  87.003 0.1 124
  93.0434 0.1 124
  96.9847 0.2 249
  102.0114 0.1 124
  114.0131 0.1 124
  123.996 0.6 749
  129.0209 0.2 249
  130.0081 0.1 124
  139.9812 0.2 249
  155.0013 0.2 249
  155.9881 0.8 999
  157.0099 0.1 124
  157.9935 0.1 124
  198.927 0.1 124
  198.9357 0.1 124
  203.9537 0.2 249
  204.9827 0.7 874
  220.9686 0.6 749
  221.0059 0.1 124
  268.9349 0.1 124
  268.9626 0.1 124
//
