ACCESSION: MSBNK-LCSB-LU051456
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-QFT; MS2; CE: 90; 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 2043
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2040
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 2078732.333984
MS$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$SPLASH: splash10-004i-9200000000-92533fd6f25b2bbe6abd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.06
63.9625 O2S- 1 63.9624 0.53
65.0146 C3HN2- 1 65.0145 1.5
65.9985 C3NO- 2 65.9985 0.17
76.0193 C5H2N- 1 76.0193 0.23
77.9656 NO2S- 1 77.9655 0.49
78.9734 HNO2S- 1 78.9733 0.06
79.9811 H2NO2S- 1 79.9812 -0.44
80.9654 HO3S- 1 80.9652 2.17
87.0115 C6HN- 2 87.0114 0.83
90.035 C6H4N- 1 90.0349 0.71
93.9605 NO3S- 1 93.9604 0.95
94.0299 C5H4NO- 2 94.0298 0.19
104.038 C6H4N2- 1 104.038 0.41
105.0219 C6H3NO- 2 105.022 -1.34
105.0458 C6H5N2- 1 105.0458 0.13
114.9516 H3O3S2- 2 114.9529 -11.66
115.0302 C7H3N2- 1 115.0302 0.03
117.0459 C7H5N2- 1 117.0458 1.01
119.0251 C6H3N2O- 2 119.0251 0.3
121.0408 C6H5N2O- 1 121.0407 0.49
123.9959 C6H3ClN- 3 123.996 -0.03
126.0116 C6H5ClN- 4 126.0116 -0.09
132.0328 C7H4N2O- 2 132.0329 -0.99
146.0357 C7H4N3O- 1 146.036 -1.95
178.9921 C7H3N2O2S- 2 178.9921 0.07
188.9652 C6H4ClNO2S- 2 188.9657 -2.41
194.0027 C7H4N3O2S- 1 194.003 -1.33
202.9689 C6H4ClN2O2S- 2 202.9687 0.6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
61.9706 25874.6 38
63.9625 46165 68
65.0146 2860.8 4
65.9985 3722.8 5
76.0193 16920.9 24
77.9656 676721.4 999
78.9734 29634.4 43
79.9811 22051.9 32
80.9654 2417.2 3
87.0115 4876.1 7
90.035 38247.4 56
93.9605 17755.1 26
94.0299 82821.2 122
104.038 43576.8 64
105.0219 1829.4 2
105.0458 6111.6 9
114.9516 5723 8
115.0302 20696.8 30
117.0459 6915.1 10
119.0251 4750.5 7
121.0408 50037.3 73
123.9959 89000.9 131
126.0116 40960.2 60
132.0328 2684.5 3
146.0357 2068.3 3
178.9921 17529.1 25
188.9652 2114.1 3
194.0027 2018.7 2
202.9689 9602.9 14
//
