ACCESSION: MSBNK-Eawag-EQ325603
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 295.956
MS$FOCUSED_ION: PRECURSOR_M/Z 295.9561
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$SPLASH: splash10-0udi-0390000000-a39ffe78224ed4cacc13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.47
63.9851 H2NOS+ 1 63.9852 -1.27
72.9837 C3H2Cl+ 1 72.984 -3.62
78.0337 C5H4N+ 1 78.0338 -2.12
78.9403 CClS+ 1 78.9404 -0.57
79.98 H2NO2S+ 1 79.9801 -1.32
86.9995 C4H4Cl+ 1 86.9996 -0.74
87.9947 C3H3ClN+ 2 87.9949 -1.4
89.0258 C6H3N+ 1 89.026 -1.8
93.0448 C5H5N2+ 1 93.0447 0.7
95.9902 C4H2NS+ 1 95.9902 -0.38
96.9839 C5H2Cl+ 1 96.984 -0.15
97.9792 C4HClN+ 1 97.9792 -0.13
99.9947 C4H3ClN+ 2 99.9949 -1.03
102.9404 C3ClS+ 1 102.9404 -0.05
104.956 C3H2ClS+ 1 104.956 0.05
105.0447 C6H5N2+ 1 105.0447 0.15
106.0285 C6H4NO+ 1 106.0287 -2.17
106.0525 C6H6N2+ 1 106.0525 0
106.9824 C5HNS+ 1 106.9824 -0.29
107.9902 C5H2NS+ 1 107.9902 -0.71
108.9981 C5H3NS+ 1 108.9981 0.72
111.9948 C5H3ClN+ 1 111.9949 -0.83
113.9742 C4HClNO+ 1 113.9741 0.37
114.0105 C5H5ClN+ 1 114.0105 0.15
114.9945 C5H4ClO+ 1 114.9945 -0.34
115.9899 C4H3ClNO+ 2 115.9898 0.71
116.9559 C4H2ClS+ 1 116.956 -0.81
119.9669 C3H3ClNS+ 2 119.9669 -0.03
121.0396 C6H5N2O+ 1 121.0396 -0.16
122.0474 C6H6N2O+ 1 122.0475 -0.44
123.0011 C5H3N2S+ 1 123.0011 -0.21
123.9947 C6H3ClN+ 1 123.9949 -1.48
124.009 C5H4N2S+ 1 124.009 0.32
124.0393 C6H6NO2+ 1 124.0393 -0.28
124.9929 C5H3NOS+ 2 124.993 -0.37
125.0026 C6H4ClN+ 1 125.0027 -0.47
126.0106 C6H5ClN+ 1 126.0105 0.53
127.9897 C5H3ClNO+ 1 127.9898 -0.61
128.9974 C5H4ClNO+ 1 128.9976 -1.18
129.0214 C5H6ClN2+ 1 129.0214 -0.33
130.0054 C5H5ClNO+ 1 130.0054 -0.14
131.9669 C4H3ClNS+ 2 131.9669 0.12
132.9509 C4H2ClOS+ 1 132.9509 -0.07
133.0396 C7H5N2O+ 1 133.0396 -0.07
134.0475 C7H6N2O+ 1 134.0475 -0.03
139.0058 C6H4ClN2+ 2 139.0058 0.13
139.9897 C6H3ClNO+ 1 139.9898 -0.2
140.9977 C6H4ClNO+ 1 140.9976 0.76
141.0119 C5H5N2OS+ 1 141.0117 1.63
141.0213 C6H6ClN2+ 1 141.0214 -0.65
141.9513 C5HClNS+ 1 141.9513 0.18
142.0055 C6H5ClNO+ 1 142.0054 0.3
143.9669 C5H3ClNS+ 1 143.9669 -0.1
143.9846 C5H3ClNO2+ 1 143.9847 -0.5
144.9509 C5H2ClOS+ 1 144.9509 0
150.9962 C6H3N2OS+ 2 150.9961 0.73
151.0057 C7H4ClN2+ 2 151.0058 -0.48
152.0136 C7H5ClN2+ 1 152.0136 -0.18
153.0215 C7H6ClN2+ 1 153.0214 0.44
153.969 C6HClNO2+ 1 153.969 -0.34
155.0007 C6H4ClN2O+ 1 155.0007 0.34
155.9846 C6H3ClNO2+ 1 155.9847 -0.27
157.0163 C6H6ClN2O+ 1 157.0163 0.21
158.0003 C6H5ClNO2+ 1 158.0003 0.11
158.978 C2H7O4S2+ 2 158.978 -0.42
159.9618 C5H3ClNOS+ 1 159.9618 -0.12
160.9459 C5H2ClO2S+ 1 160.9459 -0.03
167.0008 C7H4ClN2O+ 1 167.0007 0.56
168.9925 C7H4ClNO2+ 1 168.9925 0.01
169.0068 C6H5N2O2S+ 1 169.0066 0.74
169.0163 C7H6ClN2O+ 1 169.0163 -0.4
169.9462 C6HClNOS+ 2 169.9462 -0.11
171.9795 C6H3ClNO3+ 1 171.9796 -0.8
173.0113 C6H6ClN2O2+ 1 173.0112 0.22
173.9952 C6H5ClNO3+ 1 173.9952 -0.04
177.9724 C5H5ClNO2S+ 1 177.9724 0.15
179.0117 C4H7N2O4S+ 1 179.0121 -2.03
184.0032 C7H5ClN2O2+ 1 184.0034 -1.34
185.0015 C6H5N2O3S+ 1 185.0015 0
186.9727 C6H4ClN2OS+ 1 186.9727 -0.26
187.9567 C6H3ClNO2S+ 1 187.9568 -0.02
192.983 C5H6ClN2O2S+ 1 192.9833 -1.62
203.9518 C6H3ClNO3S+ 1 203.9517 0.65
204.9834 C6H6ClN2O2S+ 1 204.9833 0.33
205.9671 C6H5ClNO3S+ 1 205.9673 -0.91
207.9832 C6H7ClNO3S+ 1 207.983 1.07
214.9677 C7H4ClN2O2S+ 1 214.9677 0.13
215.9752 C7H5ClN2O2S+ 1 215.9755 -1.38
216.9833 C7H6ClN2O2S+ 1 216.9833 0.17
220.9783 C6H6ClN2O3S+ 1 220.9782 0.15
223.9779 C6H7ClNO4S+ 1 223.9779 0.03
230.9626 C7H4ClN2O3S+ 1 230.9626 0.23
232.9782 C7H6ClN2O3S+ 1 232.9782 0.06
242.9738 C7H4ClN4O2S+ 2 242.9738 0.16
243.9712 C6H4N4O3S2+ 2 243.9719 -2.92
247.9652 C7H5ClN2O4S+ 1 247.9653 -0.27
268.9455 C6H6ClN2O4S2+ 1 268.9452 0.96
278.9296 C7H4ClN2O4S2+ 1 278.9296 0.1
286.9558 C4H6ClN5O4S2+ 1 286.9544 4.93
295.9562 C7H7ClN3O4S2+ 1 295.9561 0.2
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
52.0182 24710.7 3
63.9851 19821.3 2
72.9837 26658.7 3
78.0337 13424.4 1
78.9403 24453.3 3
79.98 7430.1 1
86.9995 8299.3 1
87.9947 8989 1
89.0258 8990.4 1
93.0448 19622.8 2
95.9902 38492.8 5
96.9839 22638.5 3
97.9792 23260.6 3
99.9947 30810.3 4
102.9404 19647.8 2
104.956 227694.4 32
105.0447 77869.6 11
106.0285 7149.5 1
106.0525 62132 8
106.9824 17180.7 2
107.9902 116036.4 16
108.9981 28350.7 4
111.9948 16248.1 2
113.9742 16930.2 2
114.0105 232335 33
114.9945 8750.3 1
115.9899 41230.2 5
116.9559 15053.5 2
119.9669 23500 3
121.0396 65796.3 9
122.0474 27945.3 4
123.0011 227710.7 32
123.9947 100306.5 14
124.009 185251.4 26
124.0393 28557.5 4
124.9929 22931.4 3
125.0026 41063.5 5
126.0106 23625.8 3
127.9897 33125.9 4
128.9974 41829.9 6
129.0214 134173 19
130.0054 80789.8 11
131.9669 1239712.8 178
132.9509 201860.2 29
133.0396 44950.5 6
134.0475 105322.1 15
139.0058 23440.4 3
139.9897 587409.7 84
140.9977 23411 3
141.0119 89707.8 12
141.0213 218865.8 31
141.9513 1024908.6 147
142.0055 303668.5 43
143.9669 118077.2 17
143.9846 7324.2 1
144.9509 35948.3 5
150.9962 42585.6 6
151.0057 57083.7 8
152.0136 94027.5 13
153.0215 32307.7 4
153.969 33731.8 4
155.0007 46800.2 6
155.9846 504644.7 72
157.0163 1098475 158
158.0003 1002496.2 144
158.978 29163.3 4
159.9618 569175.4 82
160.9459 57501.3 8
167.0008 20909.1 3
168.9925 20116.6 2
169.0068 24028.8 3
169.0163 147713.7 21
169.9462 1020141.8 147
171.9795 53037.1 7
173.0113 169133.7 24
173.9952 141504.7 20
177.9724 161861.5 23
179.0117 33306.8 4
184.0032 22741.1 3
185.0015 60852.2 8
186.9727 8811.2 1
187.9567 1370423.5 197
192.983 7185.9 1
203.9518 3300118.5 476
204.9834 6922723.5 999
205.9671 68448.5 9
207.9832 20839 3
214.9677 2799721.5 404
215.9752 59207.4 8
216.9833 22592.7 3
220.9783 3561231.2 513
223.9779 51561.1 7
230.9626 3784433.5 546
232.9782 454801.1 65
242.9738 2110832.5 304
243.9712 14673.5 2
247.9652 52679.8 7
268.9455 17022.5 2
278.9296 4383315 632
286.9558 436070 62
295.9562 1369289 197
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