ACCESSION: MSBNK-Eawag-EQ325653
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3256
CH$NAME: Chlorthiazide
CH$NAME: 6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6ClN3O4S2
CH$EXACT_MASS: 294.94883
CH$SMILES: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=N2
CH$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$LINK: CAS
58-94-6
CH$LINK: KEGG
C07461
CH$LINK: PUBCHEM
CID:2720
CH$LINK: INCHIKEY
JBMKAUGHUNFTOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2619
CH$LINK: COMPTOX
DTXSID0022800
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 293.9414
MS$FOCUSED_ION: PRECURSOR_M/Z 293.9415
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-01ox-0090000000-473477518be3f6c8ddcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.65
77.9656 NO2S- 1 77.9655 0.48
79.0063 C4HNO- 1 79.0064 -0.15
90.0223 C5H2N2- 1 90.0223 -0.41
91.0064 C5HNO- 2 91.0064 0.52
106.0171 C5H2N2O- 1 106.0173 -1.33
118.0174 C6H2N2O- 2 118.0173 0.84
119.0013 C6HNO2- 2 119.0013 -0.06
119.0251 C6H3N2O- 1 119.0251 0.12
120.0091 C6H2NO2- 2 120.0091 -0.02
125.999 C5H3ClN2- 1 125.999 0.2
126.983 C5H2ClNO- 1 126.983 -0.08
134.0121 C6H2N2O2- 2 134.0122 -0.19
142.9779 C5H2ClNO2- 1 142.978 -0.31
146.0123 C7H2N2O2- 2 146.0122 0.78
146.036 C7H4N3O- 1 146.036 -0.24
147.0201 C7H3N2O2- 1 147.02 0.88
149.9983 C7H3ClN2- 2 149.999 -4.9
151.0068 C7H4ClN2- 1 151.0068 -0.06
152.9862 C6H2ClN2O- 1 152.9861 0.3
154.978 C6H2ClNO2- 1 154.978 0.62
166.0182 C7H5ClN3- 1 166.0177 2.6
170.9729 C6H2ClNO3- 1 170.9729 0.41
178.9918 C7H3N2O2S- 1 178.9921 -1.52
181.9792 C6H2N2O3S- 2 181.9792 0.16
182.987 C6H3N2O3S- 1 182.987 -0.2
192.9948 C7H3N3O2S- 1 192.9951 -1.84
209.9975 C7H4N3O3S- 1 209.9979 -1.88
210.9818 C7H3N2O4S- 1 210.9819 -0.29
213.9611 C7H3ClN2O2S- 1 213.9609 0.59
214.9689 C7H4ClN2O2S- 1 214.9687 0.75
216.9483 C6H2ClN2O3S- 1 216.948 1.27
229.9558 C7H3ClN2O3S- 1 229.9558 0
229.9795 C7H5ClN3O2S- 1 229.9796 -0.82
257.9646 C7H4N3O4S2- 1 257.9649 -1.05
293.9416 C7H5ClN3O4S2- 1 293.9415 0.28
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.9986 198630 6
77.9656 121746.4 3
79.0063 54824.9 1
90.0223 210415.8 6
91.0064 40485.4 1
106.0171 47018 1
118.0174 627376.6 19
119.0013 408731.6 12
119.0251 86200.9 2
120.0091 234264.6 7
125.999 60552.3 1
126.983 218293.7 6
134.0121 42962.4 1
142.9779 34387.7 1
146.0123 36603.5 1
146.036 92117.5 2
147.0201 62068.5 1
149.9983 49011.9 1
151.0068 144712.5 4
152.9862 159473.7 5
154.978 310201.5 9
166.0182 53532.6 1
170.9729 47914.5 1
178.9918 95735.4 3
181.9792 366751.6 11
182.987 570787.1 18
192.9948 71501.6 2
209.9975 64542.4 2
210.9818 99810.9 3
213.9611 12409084 392
214.9689 6359054 200
216.9483 79746.8 2
229.9558 600429.8 18
229.9795 284701.9 8
257.9646 109940.6 3
293.9416 31611286 999
//
