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) \n

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

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
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 //