ACCESSION: MSBNK-BAFG-CSL23111026998
RECORD_TITLE: 3,5-Dichloro-2-hydroxybenzenesulfonic acid-candidate; 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$NAME: 3,5-Dichloro-2-hydroxybenzenesulfonic acid-candidate
CH$FORMULA: C6H4Cl2O4S
CH$EXACT_MASS: 241.9207
CH$SMILES: C1=C(C=C(C(=C1S(=O)(=O)O)O)Cl)Cl
CH$IUPAC: InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)
CH$LINK: CAS 26281-43-6
CH$LINK: INCHIKEY LWKJNIMGNUTZOO-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.24 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 240.9115
MS$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$SPLASH: splash10-03di-0900000000-f6964699f3e727ca935b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  76.9659 0.1244 4
  89.0019 0.4663 16
  124.9776 3.8663 135
  132.9023 1.9765 69
  137.0942 0.1052 3
  147.8892 0.1605 5
  148.8973 1.8419 64
  150.9138 2.1735 76
  160.4439 0.1636 5
  160.9537 28.5243 999
  240.9113 0.1744 6
//
