ACCESSION: MSBNK-BAFG-CSL2311094940
RECORD_TITLE: Chlorothiazide; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Chlorothiazide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₇H₆ClN₃O₄S₂
CH$EXACT_MASS: 294.9488
CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl
CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
CH$LINK: CAS 58-94-6
CH$LINK: INCHIKEY JBMKAUGHUNFTOL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.43 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 295.9561
MS$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$SPLASH: splash10-0zmr-1900000000-7961f75ace515b43bb66
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  78.0351 0.4 88
  89.0265 0.8 177
  93.0456 0.6 133
  96.9831 0.6 133
  97.9799 2 444
  99.9977 0.4 88
  104.9556 1.4 310
  106.9811 1 222
  111.9963 0.8 177
  113.9742 1.1 244
  114.0124 0.7 155
  117.0439 1.2 266
  117.0597 0.4 88
  123.9937 4.5 999
  125.0008 1.3 288
  129.0206 1.6 355
  130.0052 1.1 244
  131.9665 1.1 244
  139.9889 3.6 799
  141.9508 2 444
  151.0042 0.7 155
  152.015 1.5 333
  154.9981 2.8 621
  155.9825 3.6 799
  157.0169 1.5 333
  169.9443 0.8 177
  187.9563 0.9 199
  203.9502 0.5 111
  204.9835 0.7 155
  220.9771 0.5 111
//