MassBank Record: TUE00377



 Hydrochlorothiazide; LC-ESI-QTOF; MS2; CE: 40.0V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00377
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-QTOF; MS2; CE: 40.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$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$SPLASH: splash10-004i-9400000000-266cd4efe3deeebe29f3 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 34.9683 617 24 61.9705 424 17 63.9620 664 26 76.0195 597 24 77.9655 25360 999 78.9733 1718 68 79.9808 678 27 90.0345 1024 40 94.0297 1195 47 104.0378 1512 60 105.0454 706 28 115.0292 224 9 116.0386 190 7 117.0455 325 13 121.0407 3186 126 123.9957 1574 62 125.0031 242 10 126.0116 6152 242 169.0076 155 6 189.9736 422 17 194.0030 276 11 202.9682 1292 51 203.9766 433 17 204.9840 1395 55 //