ACCESSION: MSBNK-LCSB-LU051455
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-QFT; MS2; CE: 75; 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 2060
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2058
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2239906.699219
MS$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$SPLASH: splash10-004i-9300000000-18dd40b01cb9c9a28c77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.31
63.9625 O2S- 1 63.9624 0.23
65.0146 C3HN2- 1 65.0145 1.61
65.9986 C3NO- 2 65.9985 1.09
76.0193 C5H2N- 1 76.0193 0.54
77.9655 NO2S- 1 77.9655 0.29
78.9733 HNO2S- 1 78.9733 -0.04
79.9812 H2NO2S- 1 79.9812 0.13
80.9652 HO3S- 1 80.9652 0.1
87.0114 C6HN- 2 87.0114 -0.31
90.0349 C6H4N- 1 90.0349 0.2
92.0142 C5H2NO- 2 92.0142 0.62
93.9605 NO3S- 1 93.9604 0.47
94.0298 C5H4NO- 2 94.0298 -0.38
104.0381 C6H4N2- 1 104.038 0.63
105.0217 C6H3NO- 2 105.022 -3.08
105.0456 C6H5N2- 1 105.0458 -1.68
114.9517 H3O3S2- 2 114.9529 -10.34
115.0302 C7H3N2- 1 115.0302 -0.11
117.046 C7H5N2- 1 117.0458 1.47
119.0252 C6H3N2O- 2 119.0251 0.88
121.0408 C6H5N2O- 1 121.0407 0.18
123.9959 C6H3ClN- 3 123.996 -0.28
126.0116 C6H5ClN- 4 126.0116 0.09
131.0491 C7H5N3- 1 131.0489 1.49
132.033 C7H4N2O- 2 132.0329 0.51
140.9987 C6H4ClNO- 3 140.9987 -0.28
146.0357 C7H4N3O- 1 146.036 -1.74
169.0083 C6H5N2O2S- 1 169.0077 3.51
178.992 C7H3N2O2S- 2 178.9921 -0.27
188.965 C6H4ClNO2S- 2 188.9657 -3.54
189.9736 C6H5ClNO2S- 4 189.9735 0.67
194.0033 C7H4N3O2S- 1 194.003 1.74
202.9689 C6H4ClN2O2S- 2 202.9687 0.9
203.9774 C6H5ClN2O2S- 2 203.9766 3.97
204.9846 C6H6ClN2O2S- 2 204.9844 0.99
215.9577 C7H5ClN2S2- 3 215.9588 -4.95
216.9654 C7H6ClN2S2- 3 216.9666 -5.9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
61.9706 16610.1 19
63.9625 32214.3 37
65.0146 1774.7 2
65.9986 1956 2
76.0193 17522.3 20
77.9655 849303.2 999
78.9733 31589.9 37
79.9812 19445.6 22
80.9652 3090.8 3
87.0114 5673.4 6
90.0349 37233 43
92.0142 2707.3 3
93.9605 22429.3 26
94.0298 51505.5 60
104.0381 46132.9 54
105.0217 2415.9 2
105.0456 8968 10
114.9517 2414.3 2
115.0302 11926.1 14
117.046 9246.9 10
119.0252 5839.1 6
121.0408 93360.5 109
123.9959 52136.9 61
126.0116 165388.8 194
131.0491 2434.8 2
132.033 3993.1 4
140.9987 3897.2 4
146.0357 3651.3 4
169.0083 5096.4 5
178.992 9808.8 11
188.965 2092.3 2
189.9736 9987.6 11
194.0033 6036.5 7
202.9689 27936.2 32
203.9774 3224.4 3
204.9846 14547.7 17
215.9577 1841.2 2
216.9654 2058.3 2
//
