ACCESSION: MSBNK-BAFG-CSL2311094942
RECORD_TITLE: Chlorothiazide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0fmi-0970000000-07579f1c2c2a595b1432
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  96.9842 0.8 170
  97.98 1.5 318
  104.9551 0.7 148
  106.9807 0.5 106
  111.994 0.6 127
  114.011 0.6 127
  117.0443 1.1 233
  123.0001 0.5 106
  123.9943 4.4 935
  125.0014 0.7 148
  129.0196 1.2 255
  130.0028 0.8 170
  131.9653 1.1 233
  139.9886 3.1 658
  141.9501 2.1 446
  141.9674 0.5 106
  151.0078 0.7 148
  152.0151 0.4 85
  154.9998 1.7 361
  155.9844 2.8 595
  157.0154 2.2 467
  157.9986 0.6 127
  169.9463 1.1 233
  187.9544 1.1 233
  203.9492 3.2 680
  204.9824 3.7 786
  214.9668 3 637
  220.9767 2.6 552
  230.9617 2.9 616
  242.9791 1 212
  268.9452 0.6 127
  278.9282 4.7 999
  295.9542 3.4 722
//