ACCESSION: MSBNK-LCSB-LU051452
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 514
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2034
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2032
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Hydrochlorothiazide
CH$NAME: 6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8ClN3O4S2
CH$EXACT_MASS: 296.9645
CH$SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
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: CAS
58-93-5
CH$LINK: CHEBI
5778
CH$LINK: KEGG
C07041
CH$LINK: PUBCHEM
CID:3639
CH$LINK: INCHIKEY
JZUFKLXOESDKRF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3513
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.152 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 218.1034
MS$FOCUSED_ION: PRECURSOR_M/Z 295.9572
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1969668.027588
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0gba-0090000000-d097fcb7ec6de4c02ce9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.9656 NO2S- 1 77.9655 0.49
78.9734 HNO2S- 1 78.9733 0.83
79.9812 H2NO2S- 1 79.9812 0.51
121.0409 C6H5N2O- 1 121.0407 1.37
126.0116 C6H5ClN- 4 126.0116 -0.09
141.0227 C6H6ClN2- 2 141.0225 1.63
169.008 C6H5N2O2S- 1 169.0077 1.71
189.9731 C6H5ClNO2S- 3 189.9735 -2.22
196.0187 C7H6N3O2S- 1 196.0186 0.58
203.9762 C6H5ClN2O2S- 1 203.9766 -1.71
204.9844 C6H6ClN2O2S- 2 204.9844 -0.05
214.9683 C7H4ClN2O2S- 1 214.9687 -2.27
216.9844 C7H6ClN2O2S- 2 216.9844 0.16
219.971 C6H5ClN2O3S- 1 219.9715 -2.2
231.9952 C7H7ClN3O2S- 1 231.9953 -0.49
268.9464 C6H6ClN2O4S2- 1 268.9463 0.48
295.9571 C7H7ClN3O4S2- 1 295.9572 -0.21
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
77.9656 95977.8 100
78.9734 2155.1 2
79.9812 2809.7 2
121.0409 1822.3 1
126.0116 13729.7 14
141.0227 3315.7 3
169.008 7429.6 7
189.9731 9403.9 9
196.0187 6846.3 7
203.9762 3459.8 3
204.9844 505570.5 529
214.9683 5175.3 5
216.9844 19010.5 19
219.971 2587.5 2
231.9952 40388.1 42
268.9464 953958.8 999
295.9571 655014.9 685
//
