ACCESSION: MSBNK-Eawag-EQ325608
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03di-9100000000-f8f80586b12a43c2a667
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0104 C3HN+ 1 51.0104 -0.01
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.66
53.0022 C3HO+ 1 53.0022 0.55
53.9974 C2NO+ 1 53.9974 -0.19
54.0339 C3H4N+ 1 54.0338 0.82
55.0179 C3H3O+ 1 55.0178 0.34
55.0291 C2H3N2+ 1 55.0291 0.46
56.0495 C3H6N+ 1 56.0495 0.79
56.9794 C2HS+ 1 56.9793 1.27
57.9872 C2H2S+ 1 57.9872 -0.04
59.9665 COS+ 1 59.9664 0.55
59.9762 C2HCl+ 1 59.9761 0.68
59.9902 CH2NS+ 1 59.9902 -0.27
60.984 C2H2Cl+ 1 60.984 -0.07
61.0073 C5H+ 1 61.0073 0.22
61.9792 CHClN+ 1 61.9792 0.27
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.06
63.9852 H2NOS+ 1 63.9852 0.14
63.9949 CH3ClN+ 1 63.9949 0.42
64.0182 C4H2N+ 1 64.0182 0.07
65.0022 C4HO+ 1 65.0022 0.29
65.026 C4H3N+ 1 65.026 -0.01
66.0338 C4H4N+ 1 66.0338 0.07
67.0179 C4H3O+ 1 67.0178 0.28
67.029 C3H3N2+ 1 67.0291 -1.26
67.0416 C4H5N+ 1 67.0417 -0.16
68.0131 C3H2NO+ 1 68.0131 0
68.9793 C3HS+ 1 68.9793 -0.11
69.9746 C2NS+ 1 69.9746 -0.09
69.9871 C3H2S+ 1 69.9872 -0.32
70.9683 C3Cl+ 1 70.9683 0.08
70.995 C3H3S+ 1 70.995 -0.39
71.9761 C3HCl+ 1 71.9761 -0.96
71.9902 C2H2NS+ 1 71.9902 -0.23
72.9839 C3H2Cl+ 1 72.984 -0.19
73.9792 C2HClN+ 1 73.9792 -0.58
74.0151 C6H2+ 1 74.0151 -0.43
74.987 C2H2ClN+ 1 74.987 0.16
74.9995 C3H4Cl+ 1 74.9996 -0.72
75.0103 C5HN+ 1 75.0104 -0.54
75.0229 C6H3+ 1 75.0229 0.18
76.0181 C5H2N+ 1 76.0182 -0.47
77.0022 C5HO+ 1 77.0022 -0.53
77.0259 C5H3N+ 1 77.026 -0.92
78.0101 C5H2O+ 1 78.01 0.82
78.0338 C5H4N+ 1 78.0338 0.06
78.9404 CClS+ 1 78.9404 -0.06
79.0178 C5H3O+ 1 79.0178 -0.14
79.0291 C4H3N2+ 1 79.0291 -0.06
79.0417 C5H5N+ 1 79.0417 0.25
79.9799 H2NO2S+ 1 79.9801 -1.7
80.0131 C4H2NO+ 1 80.0131 -0.25
80.0495 C5H6N+ 1 80.0495 -0.2
80.9794 C4HS+ 1 80.9793 0.28
81.0209 C4H3NO+ 1 81.0209 -0.68
81.0335 C5H5O+ 1 81.0335 -0.14
81.9872 C4H2S+ 1 81.9872 0.7
82.0288 C4H4NO+ 1 82.0287 0.61
82.0525 C4H6N2+ 1 82.0525 -1.09
82.9825 C3HNS+ 1 82.9824 1.07
83.9667 C3OS+ 2 83.9664 2.54
83.9761 C4HCl+ 1 83.9761 -0.59
83.9903 C3H2NS+ 1 83.9902 0.4
84.9839 C4H2Cl+ 1 84.984 -0.05
85.9792 C3HClN+ 1 85.9792 -0.15
86.9633 C3ClO+ 1 86.9632 1.05
86.9996 C4H4Cl+ 1 86.9996 0.41
87.9948 C3H3ClN+ 1 87.9949 -0.04
88.0182 C6H2N+ 1 88.0182 0.16
89.026 C6H3N+ 1 89.026 0.11
90.0339 C6H4N+ 1 90.0338 0.6
91.0178 C6H3O+ 1 91.0178 -0.89
91.0291 C5H3N2+ 1 91.0291 0.5
91.0417 C6H5N+ 1 91.0417 0.43
91.9483 C2HClS+ 1 91.9482 1.09
92.0131 C5H2NO+ 1 92.0131 0.22
92.0369 C5H4N2+ 1 92.0369 0
92.9794 C5HS+ 1 92.9793 0.78
93.0448 C5H5N2+ 1 93.0447 0.6
94.0288 C5H4NO+ 2 94.0287 0.96
95.9665 C4OS+ 2 95.9664 0.34
95.9761 C5HCl+ 1 95.9761 0.11
95.9903 C4H2NS+ 1 95.9902 0.24
96.0446 C5H6NO+ 1 96.0444 2.6
96.984 C5H2Cl+ 1 96.984 0.47
97.9792 C4HClN+ 1 97.9792 0.27
97.9917 C5H3Cl+ 1 97.9918 -0.3
98.9871 C4H2ClN+ 1 98.987 0.83
98.9996 C5H4Cl+ 1 98.9996 -0.24
99.9948 C4H3ClN+ 2 99.9949 -0.13
101.0027 C4H4ClN+ 2 101.0027 -0.28
102.0106 C4H5ClN+ 1 102.0105 0.85
102.9404 C3ClS+ 1 102.9404 0.05
103.0292 C6H3N2+ 1 103.0291 1.41
104.9561 C3H2ClS+ 1 104.956 0.52
105.0447 C6H5N2+ 1 105.0447 0.24
105.9746 C5NS+ 1 105.9746 0.22
106.0289 C6H4NO+ 2 106.0287 1.51
106.0524 C6H6N2+ 1 106.0525 -1.03
106.9824 C5HNS+ 1 106.9824 0.08
107.9774 C4N2S+ 1 107.9777 -2.97
107.9902 C5H2NS+ 1 107.9902 -0.52
108.0443 C6H6NO+ 1 108.0444 -0.56
108.9839 C6H2Cl+ 1 108.984 -0.22
108.998 C5H3NS+ 1 108.9981 -1.11
109.9791 C5HClN+ 1 109.9792 -1.12
110.9632 C5ClO+ 1 110.9632 -0.17
111.0317 C5H5NO2+ 1 111.0315 2.07
111.9948 C5H3ClN+ 1 111.9949 -0.03
112.9789 C5H2ClO+ 1 112.9789 0.54
112.9901 C4H2ClN2+ 2 112.9901 0.42
113.0024 C5H4ClN+ 1 113.0027 -2.29
113.9742 C4HClNO+ 1 113.9741 0.81
114.0107 C5H5ClN+ 1 114.0105 1.37
116.0369 C7H4N2+ 1 116.0369 -0.43
117.0447 C7H5N2+ 1 117.0447 0.13
117.9746 C6NS+ 1 117.9746 -0.31
118.0287 C7H4NO+ 2 118.0287 0
118.0398 C6H4N3+ 1 118.04 -1.22
118.0526 C7H6N2+ 1 118.0525 0.51
123.995 C6H3ClN+ 1 123.9949 0.78
125.0028 C6H4ClN+ 1 125.0027 0.65
127.0056 C5H4ClN2+ 2 127.0058 -1.51
127.9899 C5H3ClNO+ 1 127.9898 0.64
129.0214 C5H6ClN2+ 1 129.0214 -0.17
130.0055 C5H5ClNO+ 1 130.0054 0.86
142.0053 C6H5ClNO+ 1 142.0054 -0.69
145.0165 C5H6ClN2O+ 1 145.0163 1.61
155.9845 C6H3ClNO2+ 1 155.9847 -1.04
173.011 C6H6ClN2O2+ 1 173.0112 -1.34
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
50.0151 183147.4 68
51.0104 27289.4 10
51.023 91329 34
52.0182 548081.5 204
53.0022 115747.6 43
53.9974 20649.5 7
54.0339 30141.4 11
55.0179 57526.5 21
55.0291 5979.6 2
56.0495 16729.4 6
56.9794 5262.1 1
57.9872 7566.4 2
59.9665 16284.4 6
59.9762 4171.4 1
59.9902 5341.8 1
60.984 73305 27
61.0073 311617.7 116
61.9792 297552.4 111
62.0151 1821040 679
63.0229 2675710.5 999
63.9852 212537.6 79
63.9949 34314.1 12
64.0182 534508 199
65.0022 33575.7 12
65.026 317726.9 118
66.0338 180319.3 67
67.0179 6245.5 2
67.029 16164.1 6
67.0416 79707 29
68.0131 136394.3 50
68.9793 390603.9 145
69.9746 18214.7 6
69.9871 60561.3 22
70.9683 13530.7 5
70.995 6746.3 2
71.9761 3190.6 1
71.9902 19017.3 7
72.9839 1075793.4 401
73.9792 108774.4 40
74.0151 126468.9 47
74.987 34366.9 12
74.9995 45259.1 16
75.0103 103086.5 38
75.0229 26625.1 9
76.0181 744707.2 278
77.0022 274793.2 102
77.0259 16105 6
78.0101 22097.7 8
78.0338 414307.1 154
78.9404 122614.4 45
79.0178 55283.6 20
79.0291 23821.7 8
79.0417 41282.3 15
79.9799 29810.5 11
80.0131 19176.3 7
80.0495 20100.3 7
80.9794 78948.2 29
81.0209 5758.1 2
81.0335 93025.9 34
81.9872 22903.5 8
82.0288 5020.1 1
82.0525 3800.2 1
82.9825 8067.3 3
83.9667 4119.5 1
83.9761 16054.1 5
83.9903 4685 1
84.9839 214356.8 80
85.9792 481857.3 179
86.9633 43136.6 16
86.9996 95912.3 35
87.9948 66599.4 24
88.0182 279336.5 104
89.026 1253450.8 467
90.0339 1468163.6 548
91.0178 6843.2 2
91.0291 23355.8 8
91.0417 19178.8 7
91.9483 15132.2 5
92.0131 20364.1 7
92.0369 26767.4 9
92.9794 50749.4 18
93.0448 116370.6 43
94.0288 13397.6 5
95.9665 99696.1 37
95.9761 21105.7 7
95.9903 22956.5 8
96.0446 9371.7 3
96.984 1424833.2 531
97.9792 555298.6 207
97.9917 29846.7 11
98.9871 7271 2
98.9996 14988.2 5
99.9948 166192.8 62
101.0027 23013.1 8
102.0106 61720.3 23
102.9404 72741.8 27
103.0292 6646 2
104.9561 139136 51
105.0447 49641.9 18
105.9746 86524.2 32
106.0289 22870.5 8
106.0524 5300.8 1
106.9824 826845.2 308
107.9774 20080.8 7
107.9902 44330.4 16
108.0443 63038.6 23
108.9839 4837.9 1
108.998 4674.8 1
109.9791 6080.7 2
110.9632 96039.5 35
111.0317 4987.2 1
111.9948 74449.4 27
112.9789 17050.7 6
112.9901 41551.4 15
113.0024 3767.9 1
113.9742 5495.4 2
114.0107 42219.6 15
116.0369 28921.9 10
117.0447 875755.4 326
117.9746 5844.7 2
118.0287 33774.5 12
118.0398 5020 1
118.0526 5515.3 2
123.995 68464 25
125.0028 62785.4 23
127.0056 5287.1 1
127.9899 5809.8 2
129.0214 28480.1 10
130.0055 22037 8
142.0053 4822 1
145.0165 4691.4 1
155.9845 13244.2 4
173.011 5301.4 1
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