ACCESSION: MSBNK-BAFG-CSL2311094943
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$SPLASH: splash10-0zmi-0940000000-8382c14ea2e7d61e89a1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  96.9864 0.6 108
  97.9814 0.7 127
  104.9558 0.8 145
  106.9804 0.4 72
  111.9956 0.7 127
  114.0108 0.8 145
  117.0439 0.7 127
  123.0005 0.5 90
  123.9938 2.9 526
  124.0102 0.8 145
  129.0217 1.5 272
  130.0037 0.7 127
  131.9648 1.9 345
  139.9895 4.4 799
  141.9502 3.7 672
  151.0033 0.5 90
  152.0113 0.6 108
  154.9988 2.4 435
  155.9835 5.5 999
  157.0154 3.2 581
  158.0016 2.1 381
  159.9615 1 181
  169.9454 2.1 381
  187.9571 2.1 381
  203.9516 3.8 690
  204.9806 4.3 781
  214.9657 2.7 490
  220.9773 3.8 690
  230.9607 2 363
  242.9717 0.5 90
  278.9314 1.2 217
//