ACCESSION: MSBNK-Eawag-EQ325655
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-03di-0890000000-ad270ef1247ce9a114ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.25
57.9757 CNS- 1 57.9757 0.97
61.9707 NOS- 1 61.9706 1.8
63.0115 C4HN- 1 63.0114 0.2
63.9625 O2S- 1 63.9624 1.11
64.0067 C3N2- 1 64.0067 -0.1
65.0145 C3HN2- 1 65.0145 0.28
65.9986 C3NO- 1 65.9985 0.5
77.9655 NO2S- 1 77.9655 0.09
79.0064 C4HNO- 1 79.0064 0.6
81.9757 C3NS- 1 81.9757 0.08
82.9836 C3HNS- 1 82.9835 0.74
87.0113 C6HN- 1 87.0114 -1.58
89.0146 C5HN2- 1 89.0145 0.88
89.9985 C5NO- 1 89.9985 0.14
90.0223 C5H2N2- 1 90.0223 -0.07
91.0063 C5HNO- 1 91.0064 -0.24
91.0301 C5H3N2- 1 91.0302 -0.9
93.0094 C4HN2O- 1 93.0094 -0.17
94.9836 C4HNS- 1 94.9835 0.96
95.0013 C4HNO2- 1 95.0013 -0.07
98.9881 C4H2ClN- 1 98.9881 -0.05
102.0224 C6H2N2- 1 102.0223 0.82
106.0173 C5H2N2O- 2 106.0173 0.18
113.0146 C7HN2- 1 113.0145 0.61
114.0224 C7H2N2- 1 114.0223 0.38
115.0302 C7H3N2- 1 115.0302 0.42
118.0174 C6H2N2O- 2 118.0173 0.84
119.0013 C6HNO2- 2 119.0013 0.19
119.0251 C6H3N2O- 1 119.0251 0.03
120.0092 C6H2NO2- 2 120.0091 0.4
121.9944 C5H2N2S- 1 121.9944 0.1
122.9785 C5HNOS- 2 122.9784 0.87
122.9882 C6H2ClN- 1 122.9881 0.36
125.9991 C5H3ClN2- 1 125.999 0.44
126.9831 C5H2ClNO- 1 126.983 0.24
129.0333 C7H3N3- 1 129.0332 0.42
130.0173 C7H2N2O- 2 130.0173 -0.01
134.0122 C6H2N2O2- 2 134.0122 0.11
137.9991 C6H3ClN2- 1 137.999 0.26
138.9831 C6H2ClNO- 1 138.983 0.14
142.9782 C5H2ClNO2- 1 142.978 1.51
146.012 C7H2N2O2- 2 146.0122 -1.2
146.0361 C7H4N3O- 1 146.036 0.58
147.0201 C7H3N2O2- 1 147.02 0.47
148.9912 C7H2ClN2- 2 148.9912 -0.06
149.9991 C7H3ClN2- 1 149.999 0.24
151.0069 C7H4ClN2- 1 151.0068 0.34
152.9862 C6H2ClN2O- 1 152.9861 0.3
153.9844 C5H2N2O2S- 2 153.9842 1.06
154.9781 C6H2ClNO2- 1 154.978 0.87
162.9502 C4H2ClNO2S- 1 162.95 1.01
165.9941 C7H3ClN2O- 1 165.9939 1.27
167.0018 C7H4ClN2O- 1 167.0018 0.1
170.973 C6H2ClNO3- 1 170.9729 0.53
172.9882 C6H4ClNO3- 1 172.9885 -1.67
177.9843 C7H2N2O2S- 2 177.9842 0.19
178.9922 C7H3N2O2S- 1 178.9921 0.72
180.9812 C7H2ClN2O2- 1 180.981 0.67
181.9792 C6H2N2O3S- 2 181.9792 0.27
182.987 C6H3N2O3S- 1 182.987 -0.15
192.995 C7H3N3O2S- 1 192.9951 -0.6
201.9613 C6H3ClN2O2S- 1 201.9609 1.91
210.982 C7H3N2O4S- 1 210.9819 0.28
213.961 C7H3ClN2O2S- 1 213.9609 0.49
214.9689 C7H4ClN2O2S- 1 214.9687 0.47
216.9481 C6H2ClN2O3S- 1 216.948 0.21
229.9558 C7H3ClN2O3S- 1 229.9558 0
293.9418 C7H5ClN3O4S2- 1 293.9415 0.68
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0035 42299.2 2
57.9757 45650 2
61.9707 27585.8 1
63.0115 89294.6 5
63.9625 37041.3 2
64.0067 72533.6 4
65.0145 55826.4 3
65.9986 431233.2 24
77.9655 267297.2 15
79.0064 55230.4 3
81.9757 80424 4
82.9836 63329.5 3
87.0113 62490.9 3
89.0146 36911.3 2
89.9985 97998.1 5
90.0223 392118.9 22
91.0063 116174.3 6
91.0301 23814.5 1
93.0094 48669 2
94.9836 32043.1 1
95.0013 29088.2 1
98.9881 47522 2
102.0224 24528.9 1
106.0173 39220 2
113.0146 336681.4 19
114.0224 970142.3 55
115.0302 740823.7 42
118.0174 885385.4 51
119.0013 519203.3 29
119.0251 273840.8 15
120.0092 280551 16
121.9944 75165.4 4
122.9785 34116.3 1
122.9882 208137.2 11
125.9991 92663.1 5
126.9831 369595.6 21
129.0333 99539.6 5
130.0173 409436.8 23
134.0122 81670.4 4
137.9991 28320.8 1
138.9831 191416.4 11
142.9782 53126.4 3
146.012 63213.4 3
146.0361 147758.3 8
147.0201 100679.4 5
148.9912 484912.8 27
149.9991 307894.8 17
151.0069 1467428.4 84
152.9862 203872.9 11
153.9844 27086.2 1
154.9781 437314.4 25
162.9502 100982.9 5
165.9941 67528.1 3
167.0018 33299.1 1
170.973 41794 2
172.9882 26639.3 1
177.9843 470407 27
178.9922 9343533 538
180.9812 52357.3 3
181.9792 562617.7 32
182.987 891815 51
192.995 241768.5 13
201.9613 78507.2 4
210.982 171386.5 9
213.961 17329136 999
214.9689 3318028.5 191
216.9481 341263.2 19
229.9558 695720.9 40
293.9418 275217.6 15
//
