ACCESSION: MSBNK-Eawag-EQ325654
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-0290000000-0e599c26917ade291ca0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.85
63.0115 C4HN- 1 63.0114 0.04
63.9625 O2S- 1 63.9624 0.64
65.9986 C3NO- 1 65.9985 0.35
67.0064 C3HNO- 1 67.0064 -0.03
77.9655 NO2S- 1 77.9655 -0.04
79.0064 C4HNO- 1 79.0064 0.86
81.9757 C3NS- 1 81.9757 -0.53
82.9836 C3HNS- 1 82.9835 0.62
89.9985 C5NO- 1 89.9985 -0.64
90.0224 C5H2N2- 1 90.0223 0.04
91.0064 C5HNO- 1 91.0064 0.2
93.0095 C4HN2O- 1 93.0094 0.15
95.0013 C4HNO2- 1 95.0013 -0.07
98.9313 ClO2S- 1 98.9313 -0.32
106.0173 C5H2N2O- 2 106.0173 -0.01
113.0146 C7HN2- 1 113.0145 0.52
114.0223 C7H2N2- 1 114.0223 -0.41
115.0302 C7H3N2- 1 115.0302 0.51
118.0174 C6H2N2O- 2 118.0173 0.92
119.0013 C6HNO2- 2 119.0013 0.19
119.0251 C6H3N2O- 1 119.0251 -0.22
120.0091 C6H2NO2- 2 120.0091 0.23
121.9944 C5H2N2S- 1 121.9944 0.18
122.9785 C5HNOS- 2 122.9784 0.22
122.9882 C6H2ClN- 1 122.9881 0.61
125.9991 C5H3ClN2- 1 125.999 0.44
126.9831 C5H2ClNO- 1 126.983 0.24
129.0333 C7H3N3- 1 129.0332 0.11
130.0172 C7H2N2O- 2 130.0173 -0.63
134.0122 C6H2N2O2- 2 134.0122 0.25
134.9963 C6HNO3- 2 134.9962 1.1
137.999 C6H3ClN2- 1 137.999 -0.47
138.983 C6H2ClNO- 1 138.983 -0.36
142.9778 C5H2ClNO2- 1 142.978 -0.8
146.0121 C7H2N2O2- 2 146.0122 -0.52
146.036 C7H4N3O- 1 146.036 0.37
147.0201 C7H3N2O2- 1 147.02 0.67
148.9911 C7H2ClN2- 2 148.9912 -0.67
149.999 C7H3ClN2- 1 149.999 -0.23
151.0069 C7H4ClN2- 1 151.0068 0.14
152.9861 C6H2ClN2O- 1 152.9861 -0.09
154.9781 C6H2ClNO2- 1 154.978 0.68
162.95 C4H2ClNO2S- 1 162.95 -0.22
165.9841 C6H2N2O2S- 2 165.9842 -0.82
165.994 C7H3ClN2O- 1 165.9939 0.67
167.0014 C7H4ClN2O- 2 167.0018 -2.3
170.9731 C6H2ClNO3- 1 170.9729 1.06
172.9883 C6H4ClNO3- 1 172.9885 -1.44
177.9843 C7H2N2O2S- 2 177.9842 0.52
178.9921 C7H3N2O2S- 1 178.9921 0.38
180.9811 C7H2ClN2O2- 1 180.981 0.56
181.9792 C6H2N2O3S- 2 181.9792 0.38
182.987 C6H3N2O3S- 1 182.987 -0.2
185.9738 C5H2N2O4S- 2 185.9741 -1.22
192.9951 C7H3N3O2S- 1 192.9951 -0.45
201.9615 C6H3ClN2O2S- 1 201.9609 2.95
209.9741 C7H2N2O4S- 2 209.9741 0.26
209.9979 C7H4N3O3S- 1 209.9979 -0.07
210.982 C7H3N2O4S- 1 210.9819 0.61
213.961 C7H3ClN2O2S- 1 213.9609 0.35
214.9689 C7H4ClN2O2S- 1 214.9687 0.75
216.9479 C6H2ClN2O3S- 1 216.948 -0.43
229.9558 C7H3ClN2O3S- 1 229.9558 -0.04
229.9793 C7H5ClN3O2S- 1 229.9796 -1.34
257.9644 C7H4N3O4S2- 1 257.9649 -1.75
293.9418 C7H5ClN3O4S2- 1 293.9415 0.68
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
50.0035 27582.6 1
63.0115 43475 1
63.9625 30438.9 1
65.9986 458436.8 18
67.0064 32387 1
77.9655 308909.6 12
79.0064 87271.9 3
81.9757 29504.4 1
82.9836 40777.3 1
89.9985 44641.7 1
90.0224 412265.6 16
91.0064 110534.3 4
93.0095 64784.2 2
95.0013 37708.9 1
98.9313 38738.4 1
106.0173 56218 2
113.0146 32753.4 1
114.0223 148266.3 6
115.0302 150899.7 6
118.0174 1255439.9 51
119.0013 800304.4 32
119.0251 234841.7 9
120.0091 406795.9 16
121.9944 28626.2 1
122.9785 27232 1
122.9882 40969.4 1
125.9991 108860.6 4
126.9831 526537.2 21
129.0333 41456.2 1
130.0172 86074.4 3
134.0122 127281.2 5
134.9963 34747.5 1
137.999 40262.5 1
138.983 49302.3 2
142.9778 85901.2 3
146.0121 103992.9 4
146.036 259164.8 10
147.0201 108471.4 4
148.9911 84692.1 3
149.999 154136 6
151.0069 866261.9 35
152.9861 258987.5 10
154.9781 648247.7 26
162.95 30384.3 1
165.9841 25236.9 1
165.994 52162.2 2
167.0014 24922.7 1
170.9731 71773.2 2
172.9883 29369.8 1
177.9843 95606.3 3
178.9921 1353738.1 55
180.9811 64466.5 2
181.9792 702155.8 28
182.987 1132167.9 46
185.9738 51548 2
192.9951 247407.5 10
201.9615 62685.1 2
209.9741 28235.8 1
209.9979 70220.4 2
210.982 181651.7 7
213.961 24403026 999
214.9689 7510092 307
216.9479 277850.4 11
229.9558 1093143.5 44
229.9793 237364.8 9
257.9644 52060.3 2
293.9418 5423424 222
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