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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)

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 (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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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
//

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