ACCESSION: MSBNK-Eawag-EQ325607
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00kk-9400000000-b4b975e3c1fabe09f4a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0103 C3HN+ 1 51.0104 -0.4
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 0.17
53.9975 C2NO+ 1 53.9974 0.55
54.0338 C3H4N+ 1 54.0338 -0.1
55.0179 C3H3O+ 1 55.0178 0.16
55.029 C2H3N2+ 1 55.0291 -1.17
56.0495 C3H6N+ 1 56.0495 -0.46
57.9872 C2H2S+ 1 57.9872 -0.04
58.9825 CHNS+ 1 58.9824 0.82
59.9665 COS+ 1 59.9664 0.38
59.9903 CH2NS+ 1 59.9902 0.56
60.984 C2H2Cl+ 1 60.984 0.1
61.0072 C5H+ 1 61.0073 -0.76
61.9792 CHClN+ 1 61.9792 -0.05
62.0151 C5H2+ 1 62.0151 -0.02
62.9632 CClO+ 1 62.9632 -0.3
63.0229 C5H3+ 1 63.0229 -0.1
63.9852 H2NOS+ 1 63.9852 -0.02
63.9948 CH3ClN+ 1 63.9949 -0.05
64.0182 C4H2N+ 1 64.0182 -0.24
65.0022 C4HO+ 1 65.0022 0.14
65.026 C4H3N+ 1 65.026 -0.32
66.0338 C4H4N+ 1 66.0338 -0.08
67.0178 C4H3O+ 1 67.0178 0.13
67.0291 C3H3N2+ 1 67.0291 0.68
67.0416 C4H5N+ 1 67.0417 -0.16
68.0131 C3H2NO+ 1 68.0131 -0.44
68.9793 C3HS+ 1 68.9793 -0.4
69.9746 C2NS+ 1 69.9746 -0.52
69.9871 C3H2S+ 1 69.9872 -0.32
70.995 C3H3S+ 1 70.995 -0.39
71.9902 C2H2NS+ 1 71.9902 -0.65
72.9839 C3H2Cl+ 1 72.984 -0.33
73.9792 C2HClN+ 1 73.9792 -0.72
74.015 C6H2+ 1 74.0151 -0.83
74.987 C2H2ClN+ 1 74.987 0.16
74.9995 C3H4Cl+ 1 74.9996 -0.86
75.0103 C5HN+ 1 75.0104 -0.27
75.0229 C6H3+ 1 75.0229 -0.89
76.0181 C5H2N+ 1 76.0182 -0.73
77.0021 C5HO+ 1 77.0022 -0.92
77.026 C5H3N+ 1 77.026 -0.53
78.0338 C5H4N+ 1 78.0338 -0.2
78.9403 CClS+ 1 78.9404 -0.32
79.0178 C5H3O+ 1 79.0178 -0.39
79.029 C4H3N2+ 1 79.0291 -0.69
79.0416 C5H5N+ 1 79.0417 -0.39
79.98 H2NO2S+ 1 79.9801 -1.2
80.0131 C4H2NO+ 1 80.0131 0
80.0494 C5H6N+ 1 80.0495 -0.57
80.9793 C4HS+ 1 80.9793 -0.46
81.0335 C5H5O+ 1 81.0335 -0.01
81.9872 C4H2S+ 1 81.9872 -0.15
82.0288 C4H4NO+ 1 82.0287 0.12
82.0526 C4H6N2+ 1 82.0525 0.74
82.9824 C3HNS+ 1 82.9824 0.1
83.9903 C3H2NS+ 1 83.9902 0.28
84.9742 C3HOS+ 1 84.9743 -0.5
84.9839 C4H2Cl+ 1 84.984 -0.17
85.9792 C3HClN+ 1 85.9792 -0.39
86.9633 C3ClO+ 1 86.9632 0.36
86.9996 C4H4Cl+ 1 86.9996 0.07
87.9949 C3H3ClN+ 1 87.9949 0.08
88.0182 C6H2N+ 1 88.0182 -0.06
89.026 C6H3N+ 1 89.026 -0.23
90.0105 C3H5ClN+ 1 90.0105 0.52
90.0339 C6H4N+ 1 90.0338 0.27
91.0178 C6H3O+ 1 91.0178 -0.45
91.0291 C5H3N2+ 1 91.0291 -0.16
91.0418 C6H5N+ 1 91.0417 1.2
91.9481 C2HClS+ 1 91.9482 -0.65
92.0131 C5H2NO+ 1 92.0131 -0.22
92.0369 C5H4N2+ 1 92.0369 0.33
92.9793 C5HS+ 1 92.9793 -0.19
93.0447 C5H5N2+ 1 93.0447 0.27
94.0288 C5H4NO+ 2 94.0287 0.21
94.0526 C5H6N2+ 1 94.0525 0.43
95.0366 C5H5NO+ 1 95.0366 0.37
95.9664 C4OS+ 2 95.9664 0.14
95.9759 C5HCl+ 1 95.9761 -2.39
95.9902 C4H2NS+ 1 95.9902 -0.48
96.0444 C5H6NO+ 1 96.0444 0.52
96.984 C5H2Cl+ 1 96.984 0.27
97.9792 C4HClN+ 1 97.9792 -0.03
97.9917 C5H3Cl+ 1 97.9918 -0.6
98.9871 C4H2ClN+ 1 98.987 0.93
98.9995 C5H4Cl+ 1 98.9996 -0.65
99.9948 C4H3ClN+ 2 99.9949 -0.43
101.0027 C4H4ClN+ 2 101.0027 -0.18
102.0105 C4H5ClN+ 2 102.0105 -0.03
102.9404 C3ClS+ 1 102.9404 -0.05
103.0291 C6H3N2+ 1 103.0291 0.44
104.9561 C3H2ClS+ 1 104.956 0.24
105.0447 C6H5N2+ 1 105.0447 -0.14
105.9746 C5NS+ 1 105.9746 -0.15
106.0288 C6H4NO+ 2 106.0287 0.28
106.0524 C6H6N2+ 1 106.0525 -0.94
106.9824 C5HNS+ 1 106.9824 -0.2
107.9775 C4N2S+ 1 107.9777 -1.58
107.9902 C5H2NS+ 1 107.9902 -0.8
108.0443 C6H6NO+ 1 108.0444 -0.93
108.9745 C5HOS+ 2 108.9743 1.82
108.984 C6H2Cl+ 1 108.984 0.33
108.9981 C5H3NS+ 1 108.9981 -0.11
109.9794 C5HClN+ 1 109.9792 1.52
110.9632 C5ClO+ 1 110.9632 -0.26
111.0314 C5H5NO2+ 1 111.0315 -0.36
111.9948 C5H3ClN+ 1 111.9949 -0.3
112.9789 C5H2ClO+ 1 112.9789 0.1
112.9901 C4H2ClN2+ 2 112.9901 -0.28
113.0029 C5H4ClN+ 1 113.0027 1.96
113.9741 C4HClNO+ 1 113.9741 -0.07
114.0105 C5H5ClN+ 1 114.0105 -0.03
114.9946 C5H4ClO+ 1 114.9945 0.79
115.0057 C4H4ClN2+ 3 115.0058 -0.37
115.9899 C4H3ClNO+ 1 115.9898 0.97
116.0368 C7H4N2+ 1 116.0369 -0.86
117.0447 C7H5N2+ 1 117.0447 -0.21
117.9747 C6NS+ 2 117.9746 1.13
118.0054 C4H5ClNO+ 2 118.0054 0.19
118.0287 C7H4NO+ 2 118.0287 -0.17
118.0525 C7H6N2+ 1 118.0525 -0.76
119.0241 C6H3N2O+ 2 119.024 0.68
120.0081 C6H2NO2+ 2 120.008 0.54
121.0393 C6H5N2O+ 1 121.0396 -2.64
123.9949 C6H3ClN+ 1 123.9949 0.14
124.0089 C5H4N2S+ 1 124.009 -0.25
124.0392 C6H6NO2+ 1 124.0393 -1.01
125.0027 C6H4ClN+ 1 125.0027 0.09
125.9979 C5H3ClN2+ 2 125.9979 0.02
126.9823 C5H2ClNO+ 1 126.9819 2.5
127.0057 C5H4ClN2+ 2 127.0058 -0.1
127.9897 C5H3ClNO+ 1 127.9898 -0.22
129.0214 C5H6ClN2+ 1 129.0214 -0.33
130.0054 C5H5ClNO+ 1 130.0054 0.25
131.0009 C4H4ClN2O+ 1 131.0007 1.78
131.9668 C4H3ClNS+ 2 131.9669 -0.79
131.9847 C4H3ClNO2+ 2 131.9847 0.13
133.0394 C7H5N2O+ 1 133.0396 -1.65
134.0474 C7H6N2O+ 1 134.0475 -0.7
139.0056 C6H4ClN2+ 2 139.0058 -1.17
139.9898 C6H3ClNO+ 1 139.9898 0.02
141.9512 C5HClNS+ 1 141.9513 -0.52
142.0055 C6H5ClNO+ 1 142.0054 0.51
142.9591 C5H2ClNS+ 1 142.9591 0.01
143.9671 C5H3ClNS+ 1 143.9669 1.43
144.9922 C5H4ClNO2+ 1 144.9925 -2.47
145.0163 C5H6ClN2O+ 1 145.0163 0.23
151.0058 C7H4ClN2+ 2 151.0058 0.52
152.001 C6H3ClN3+ 2 152.001 0.19
152.0137 C7H5ClN2+ 1 152.0136 1.14
155.0007 C6H4ClN2O+ 1 155.0007 0.08
155.9847 C6H3ClNO2+ 1 155.9847 -0.14
157.0167 C6H6ClN2O+ 1 157.0163 2.63
173.0113 C6H6ClN2O2+ 1 173.0112 0.4
173.9953 C6H5ClNO3+ 1 173.9952 0.19
184.004 C7H5ClN2O2+ 1 184.0034 3.28
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
50.0151 109179.4 51
51.0103 15131.5 7
51.023 53961.3 25
52.0182 374370.3 175
53.0022 67714.9 31
53.9975 5732.4 2
54.0338 42990.5 20
55.0179 52571.9 24
55.029 7656.3 3
56.0495 38061 17
57.9872 7647.7 3
58.9825 4357.8 2
59.9665 4632.6 2
59.9903 7154 3
60.984 50020.4 23
61.0072 86785 40
61.9792 269141 125
62.0151 600466.4 280
62.9632 51083.8 23
63.0229 1021585.2 477
63.9852 274199.4 128
63.9948 36765.2 17
64.0182 310738.6 145
65.0022 15435.7 7
65.026 227810 106
66.0338 347131.5 162
67.0178 7458.2 3
67.0291 16029.2 7
67.0416 135864.4 63
68.0131 146727.2 68
68.9793 268587.3 125
69.9746 30365.4 14
69.9871 47972.3 22
70.995 17976.2 8
71.9902 46109.6 21
72.9839 1127600.6 527
73.9792 73986.8 34
74.015 47069.6 22
74.987 15197.3 7
74.9995 103900.2 48
75.0103 39104.8 18
75.0229 6711.1 3
76.0181 783043.1 366
77.0021 283969.3 132
77.026 21837.8 10
78.0338 604838 282
78.9403 146188.1 68
79.0178 44465.6 20
79.029 34838.9 16
79.0416 75171.7 35
79.98 40566.4 18
80.0131 55430.6 25
80.0494 26588.2 12
80.9793 32998.3 15
81.0335 86015.4 40
81.9872 25854 12
82.0288 39309.8 18
82.0526 16137.5 7
82.9824 4480.1 2
83.9903 17144.9 8
84.9742 14129.8 6
84.9839 231017 108
85.9792 516675.6 241
86.9633 33425.6 15
86.9996 192383.3 89
87.9949 128462.5 60
88.0182 159562 74
89.026 2066056.1 966
90.0105 80276.1 37
90.0339 1445781.9 676
91.0178 33230.8 15
91.0291 64040.8 29
91.0418 14510.3 6
91.9481 8332.2 3
92.0131 81294.5 38
92.0369 41188.3 19
92.9793 28521.2 13
93.0447 235203.5 110
94.0288 76902.6 35
94.0526 14256.1 6
95.0366 4628.8 2
95.9664 38578.2 18
95.9759 4215.6 1
95.9902 70872.1 33
96.0444 22487.9 10
96.984 1946745.9 910
97.9792 1163594.6 544
97.9917 81377.6 38
98.9871 8029.7 3
98.9995 45227.1 21
99.9948 535110 250
101.0027 83293.1 38
102.0105 244671.4 114
102.9404 119182.2 55
103.0291 21256.9 9
104.9561 420107.2 196
105.0447 98182.9 45
105.9746 36436.1 17
106.0288 41689.1 19
106.0524 34456.2 16
106.9824 1456476.1 681
107.9775 5696.2 2
107.9902 92287 43
108.0443 77045.8 36
108.9745 5089.5 2
108.984 13058.7 6
108.9981 16011.3 7
109.9794 4056 1
110.9632 107036.8 50
111.0314 5937.5 2
111.9948 337411.9 157
112.9789 48181.4 22
112.9901 133405.7 62
113.0029 16536.5 7
113.9741 115407.3 53
114.0105 149691.8 70
114.9946 21556.3 10
115.0057 4754.2 2
115.9899 6525 3
116.0368 58986.6 27
117.0447 2135650.2 999
117.9747 5767.1 2
118.0054 16605.2 7
118.0287 76383.4 35
118.0525 16731 7
119.0241 5644.6 2
120.0081 14851.9 6
121.0393 5375.4 2
123.9949 373706.1 174
124.0089 38891.5 18
124.0392 18946.3 8
125.0027 334945.2 156
125.9979 7122.7 3
126.9823 3627.6 1
127.0057 57775.5 27
127.9897 84792.7 39
129.0214 222611.7 104
130.0054 145150.5 67
131.0009 3449.6 1
131.9668 21550 10
131.9847 72552 33
133.0394 3620.9 1
134.0474 6311 2
139.0056 40496.9 18
139.9898 64753.4 30
141.9512 23475.1 10
142.0055 126876.5 59
142.9591 4804.3 2
143.9671 7359.9 3
144.9922 3400.3 1
145.0163 37703.3 17
151.0058 20792.4 9
152.001 5796.1 2
152.0137 26802.9 12
155.0007 76013.2 35
155.9847 203050 94
157.0167 4001.8 1
173.0113 96460.1 45
173.9953 56685.2 26
184.004 4202.5 1
//
