ACCESSION: MSBNK-BAFG-CSL2311091699
RECORD_TITLE: Chlorothiazide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014r-9400000000-25d65232bb6983065a38
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  34.9727 2.7 729
  50.004 1.2 323
  50.0109 0.3 80
  56.9817 0.4 108
  57.9758 0.4 108
  60.0013 1 269
  61.968 0.2 54
  62.0055 0.4 108
  63.0111 0.3 80
  63.9625 0.4 108
  64.0047 0.5 134
  65.0138 3 809
  65.0239 0.3 80
  65.9974 0.3 80
  74.0009 0.4 108
  77.9614 0.4 108
  86.0005 1.8 485
  87.0086 2 539
  88.016 2.7 729
  89.0123 1 269
  101.9604 0.3 80
  112.003 0.4 108
  113.0118 2.1 567
  114.0196 0.6 161
  115.0269 3.7 999
  116.0322 0.3 80
  178.9883 1.6 432
//