ACCESSION: MSBNK-BAFG-CSL23111010063
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: splash10-0pb9-0920000000-c63445e78061b859f594
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  93.0503 0.2 222
  104.9609 0.3 333
  123.9954 0.6 666
  129.0171 0.2 222
  130.0053 0.3 333
  139.9862 0.1 111
  139.9979 0.1 111
  141.9617 0.1 111
  154.9969 0.4 444
  155.0062 0.3 333
  155.9868 0.9 999
  157.0106 0.4 444
  157.0227 0.1 111
  157.9998 0.8 888
  187.9725 0.2 222
  198.9325 0.4 444
  204.9747 0.1 111
  204.9874 0.5 555
  220.9761 0.4 444
  226.926 0.4 444
//
