ACCESSION: MSBNK-BAFG-CSL2311091694
RECORD_TITLE: Chlorothiazide; LC-ESI-QTOF; MS2; 130 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$FOCUSED_ION: PRECURSOR_M/Z 293.9415
MS$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$SPLASH: splash10-0hh0-9000000000-8ad6fb49d711fe364b06
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  34.9719 2.6 999
  41.0162 0.2 76
  50.0051 2.2 845
  56.9812 0.2 76
  57.9763 0.2 76
  60.0019 0.7 268
  61.9699 0.4 153
  62.0036 0.3 115
  63.0099 0.2 76
  63.9617 0.7 268
  64.0062 0.9 345
  65.0135 1.7 653
  65.9973 0.1 38
  66.0159 0.2 76
  73.0065 0.2 76
  74.0015 0.6 230
  77.9648 0.3 115
  86.0026 0.7 268
  87.0079 0.9 345
  88.006 0.4 153
  88.0172 0.7 268
  89.0106 0.8 307
  112.0045 0.6 230
  113.0123 0.2 76
  114.0199 0.3 115
  115.0272 0.5 192
//