ACCESSION: MSBNK-LCSB-LU051453
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-QFT; MS2; CE: 45; 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 2037
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2035
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3722957.85791
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$SPLASH: splash10-0fb9-5290000000-b0ca55d499926fd45297
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.29
  76.0191 C5H2N- 1 76.0193 -1.87
  77.9655 NO2S- 1 77.9655 0.09
  78.9733 HNO2S- 1 78.9733 -0.23
  79.9812 H2NO2S- 1 79.9812 0.8
  90.035 C6H4N- 1 90.0349 0.46
  92.0141 C5H2NO- 2 92.0142 -1.37
  93.9605 NO3S- 1 93.9604 0.14
  104.0381 C6H4N2- 1 104.038 1.14
  105.0459 C6H5N2- 1 105.0458 0.49
  117.0459 C7H5N2- 1 117.0458 0.62
  119.0252 C6H3N2O- 2 119.0251 1.33
  121.0407 C6H5N2O- 1 121.0407 -0.33
  126.0116 C6H5ClN- 4 126.0116 -0.09
  132.0566 C7H6N3- 1 132.0567 -1.27
  140.9988 C6H4ClNO- 3 140.9987 1.02
  141.0226 C6H6ClN2- 2 141.0225 0.66
  148.0519 C7H6N3O- 1 148.0516 1.93
  153.0224 C7H6ClN2- 2 153.0225 -0.88
  168 C6H4N2O2S- 2 167.9999 0.88
  169.0076 C6H5N2O2S- 1 169.0077 -0.46
  181.0076 C7H5N2O2S- 1 181.0077 -0.56
  188.9655 C6H4ClNO2S- 2 188.9657 -0.96
  189.9736 C6H5ClNO2S- 4 189.9735 0.35
  196.0189 C7H6N3O2S- 1 196.0186 1.67
  202.9686 C6H4ClN2O2S- 2 202.9687 -0.76
  203.9764 C6H5ClN2O2S- 2 203.9766 -0.74
  204.9843 C6H6ClN2O2S- 2 204.9844 -0.35
  214.9686 C7H4ClN2O2S- 2 214.9687 -0.57
  216.9652 C7H6ClN2S2- 3 216.9666 -6.81
  216.9841 C7H6ClN2O2S- 2 216.9844 -1.31
  219.9717 C6H5ClN2O3S- 2 219.9715 0.86
  231.9948 C7H7ClN3O2S- 1 231.9953 -1.94
  268.9463 C6H6ClN2O4S2- 1 268.9463 0.02
  295.9572 C7H7ClN3O4S2- 1 295.9572 0.1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.9625 6911.5 5
  76.0191 4850.6 4
  77.9655 1013803.6 868
  78.9733 24767.4 21
  79.9812 9206.6 7
  90.035 4101.6 3
  92.0141 5613.3 4
  93.9605 13220.6 11
  104.0381 3468.8 2
  105.0459 15478 13
  117.0459 8361.1 7
  119.0252 3870.3 3
  121.0407 33215 28
  126.0116 236544.7 202
  132.0566 3909.4 3
  140.9988 2637 2
  141.0226 6261.1 5
  148.0519 4160 3
  153.0224 7315.3 6
  168 2426.6 2
  169.0076 37854.3 32
  181.0076 3754.7 3
  188.9655 2885.6 2
  189.9736 47003.4 40
  196.0189 5426 4
  202.9686 10586.5 9
  203.9764 15491.6 13
  204.9843 1166289.4 999
  214.9686 4311.1 3
  216.9652 5788.2 4
  216.9841 12190.4 10
  219.9717 8861.4 7
  231.9948 15644.4 13
  268.9463 482512.1 413
  295.9572 65059 55
//