ACCESSION: MSBNK-Eawag_Additional_Specs-ET406401
RECORD_TITLE: HCT_n_293.9415_10.8; LC-ESI-QFT; MS2; CE: 40%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4064
CH$NAME: HCT_n_293.9415_10.8
CH$NAME: Chlorothiazide
CH$NAME: 6-chloro-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C7H6ClN3O4S2
CH$EXACT_MASS: 294.9488
CH$SMILES: NS(C(C=C1C(NC=NS1(=O)=O)=C2)=C2Cl)(=O)=O
CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
CH$LINK: CHEBI
3640
CH$LINK: PUBCHEM
CID:2720
CH$LINK: INCHIKEY
JBMKAUGHUNFTOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2619
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.076 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 293.9415
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2150328.25
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: splash10-0006-0090000000-691385858424255980a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.68
71.0139 C3H3O2- 1 71.0139 0.95
77.9657 NO2S- 1 77.9655 1.71
90.0223 C5H2N2- 1 90.0223 -0.34
118.0175 C3H5ClN3- 2 118.0177 -1.83
119.0014 C6HNO2- 2 119.0013 0.98
119.025 C6H3N2O- 1 119.0251 -0.79
120.0093 C6H2NO2- 2 120.0091 2
126.983 C5H2ClNO- 1 126.983 0.05
134.0119 C6H2N2O2- 1 134.0122 -1.95
147.0208 C7H3N2O2- NA 147.02 5.43
152.9859 C6H2ClN2O- 1 152.9861 -1.17
154.9784 C6H2ClNO2- 1 154.978 2.97
181.9796 C3H5ClN3O2S- 2 181.9796 -0.3
182.9872 C6H3N2O3S- 1 182.987 1.31
213.9609 C7H3ClN2O2S- 1 213.9609 -0.17
214.9689 C7H4ClN2O2S- 1 214.9687 0.73
216.9475 C6H2ClN2O3S- 1 216.948 -2.53
229.9559 C7H3ClN2O3S- 1 229.9558 0.17
229.9799 C7H5ClN3O2S- 1 229.9796 1.14
257.9651 C7H4N3O4S2- 1 257.9649 1
293.9418 C7H5ClN3O4S2- 1 293.9415 0.72
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.9986 18275.2 6
71.0139 4386.3 1
77.9657 3612.2 1
90.0223 6287.8 2
118.0175 20842.7 7
119.0014 15502.2 5
119.025 3188.1 1
120.0093 12208.1 4
126.983 8417.1 2
134.0119 6053 2
147.0208 3757.2 1
152.9859 6728.8 2
154.9784 13284.9 4
181.9796 10884.1 3
182.9872 29455.9 10
213.9609 230283.9 81
214.9689 237737.1 83
216.9475 6220.6 2
221.1512 52986.6 18
229.9559 26148.5 9
229.9799 12361.9 4
257.9651 5212.1 1
293.9418 2829823.8 999
//
