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MassBank Record: TUE00376

Hydrochlorothiazide; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TUE00376
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Hydrochlorothiazide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8ClN3O4S2
CH$EXACT_MASS: 296.96448
CH$SMILES: c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3513
CH$LINK: COMPTOX DTXSID2020713
CH$LINK: PUBCHEM CID:3639

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 295.95720
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0gb9-1090000000-8649018477d708cb6bd7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.9655 10379 383
  78.9733 282 10
  105.0461 155 6
  121.0400 286 11
  126.0114 2003 74
  169.0072 364 13
  189.9733 724 27
  196.0178 255 9
  203.9760 583 22
  204.9843 22099 815
  216.9835 596 22
  231.9948 954 35
  268.9463 27078 999
  295.9566 11980 442
//

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