ACCESSION: MSBNK-Eawag-EQ325606
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-05tk-5900000000-b42b446bc2b9f6216af1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0103 C3HN+ 1 51.0104 -1.38
51.0229 C4H3+ 1 51.0229 -0.52
52.0182 C3H2N+ 1 52.0182 -0.3
53.0022 C3HO+ 1 53.0022 0.17
54.0338 C3H4N+ 1 54.0338 -0.29
55.0178 C3H3O+ 1 55.0178 -0.02
55.029 C2H3N2+ 1 55.0291 -0.45
56.0495 C3H6N+ 1 56.0495 -0.46
58.9824 CHNS+ 1 58.9824 -0.02
59.9902 CH2NS+ 1 59.9902 -0.77
60.9839 C2H2Cl+ 1 60.984 -0.72
61.0072 C5H+ 1 61.0073 -0.93
61.9792 CHClN+ 1 61.9792 -0.21
62.0151 C5H2+ 1 62.0151 -0.67
62.9632 CClO+ 1 62.9632 0.02
63.0229 C5H3+ 1 63.0229 -0.26
63.9851 H2NOS+ 1 63.9852 -0.17
64.0182 C4H2N+ 1 64.0182 -0.4
65.0259 C4H3N+ 1 65.026 -0.78
66.0338 C4H4N+ 1 66.0338 -0.24
67.0291 C3H3N2+ 1 67.0291 0.23
67.0416 C4H5N+ 1 67.0417 -0.16
68.0131 C3H2NO+ 1 68.0131 -0.59
68.0494 C4H6N+ 1 68.0495 -1.11
68.9793 C3HS+ 1 68.9793 -0.4
69.0447 C3H5N2+ 1 69.0447 0.08
69.9745 C2NS+ 1 69.9746 -0.66
69.9872 C3H2S+ 1 69.9872 -0.18
70.995 C3H3S+ 1 70.995 -0.53
71.9902 C2H2NS+ 1 71.9902 -0.65
72.9839 C3H2Cl+ 1 72.984 -0.47
73.9791 C2HClN+ 1 73.9792 -0.85
74.0151 C6H2+ 1 74.0151 0.39
74.9995 C3H4Cl+ 1 74.9996 -0.86
75.0102 C5HN+ 1 75.0104 -1.61
76.0181 C5H2N+ 1 76.0182 -0.73
77.0021 C5HO+ 1 77.0022 -0.92
77.0258 C5H3N+ 1 77.026 -2.21
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 -1.2
79.0417 C5H5N+ 1 79.0417 0.12
79.9799 H2NO2S+ 1 79.9801 -1.7
80.013 C4H2NO+ 1 80.0131 -0.63
80.0494 C5H6N+ 1 80.0495 -0.57
80.9793 C4HS+ 1 80.9793 -1.08
81.0335 C5H5O+ 1 81.0335 -0.14
81.9871 C4H2S+ 1 81.9872 -0.76
82.0288 C4H4NO+ 1 82.0287 0.61
82.0525 C4H6N2+ 1 82.0525 -0.73
83.9903 C3H2NS+ 1 83.9902 0.04
84.9742 C3HOS+ 1 84.9743 -0.14
84.9839 C4H2Cl+ 1 84.984 -0.76
85.9792 C3HClN+ 1 85.9792 -0.62
86.9632 C3ClO+ 1 86.9632 -0.22
86.9996 C4H4Cl+ 1 86.9996 -0.05
87.9948 C3H3ClN+ 1 87.9949 -0.04
88.0182 C6H2N+ 1 88.0182 -0.29
89.026 C6H3N+ 1 89.026 -0.23
90.0105 C3H5ClN+ 1 90.0105 -0.37
90.0339 C6H4N+ 1 90.0338 0.27
91.018 C6H3O+ 2 91.0178 1.53
91.0291 C5H3N2+ 1 91.0291 -0.05
91.9483 C2HClS+ 1 91.9482 0.54
92.0131 C5H2NO+ 1 92.0131 0.11
92.0369 C5H4N2+ 1 92.0369 0.11
93.0447 C5H5N2+ 1 93.0447 0.27
94.0288 C5H4NO+ 1 94.0287 0.1
94.0525 C5H6N2+ 1 94.0525 0
95.0129 C5H3O2+ 2 95.0128 1.41
95.0366 C5H5NO+ 1 95.0366 0.68
95.9902 C4H2NS+ 1 95.9902 -0.17
96.0445 C5H6NO+ 1 96.0444 0.83
96.984 C5H2Cl+ 1 96.984 0.27
96.9981 C4H3NS+ 1 96.9981 0.19
97.9792 C4HClN+ 1 97.9792 0.07
98.9871 C4H2ClN+ 1 98.987 1.23
98.9996 C5H4Cl+ 1 98.9996 -0.35
99.9948 C4H3ClN+ 2 99.9949 -0.33
101.0027 C4H4ClN+ 2 101.0027 0.12
102.0105 C4H5ClN+ 2 102.0105 -0.03
102.9403 C3ClS+ 1 102.9404 -0.34
103.0291 C6H3N2+ 1 103.0291 -0.04
104.956 C3H2ClS+ 1 104.956 0.14
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0288 C6H4NO+ 2 106.0287 0.19
106.0525 C6H6N2+ 1 106.0525 0
106.9824 C5HNS+ 1 106.9824 -0.2
107.9902 C5H2NS+ 1 107.9902 -0.43
108.0443 C6H6NO+ 1 108.0444 -0.74
108.9981 C5H3NS+ 1 108.9981 -0.2
109.0159 C5H3NO2+ 2 109.0158 0.19
109.0396 C5H5N2O+ 1 109.0396 0.1
109.9788 C5HClN+ 1 109.9792 -3.3
110.0474 C5H6N2O+ 1 110.0475 -0.77
110.9632 C5ClO+ 1 110.9632 -0.08
111.0315 C5H5NO2+ 1 111.0315 -0.18
111.0554 C5H7N2O+ 1 111.0553 0.55
111.9948 C5H3ClN+ 1 111.9949 -0.12
112.9788 C5H2ClO+ 1 112.9789 -0.17
112.9901 C4H2ClN2+ 2 112.9901 -0.02
113.0026 C5H4ClN+ 1 113.0027 -0.78
113.9741 C4HClNO+ 1 113.9741 0.11
114.0105 C5H5ClN+ 1 114.0105 0.23
114.9945 C5H4ClO+ 1 114.9945 0.01
115.0291 C7H3N2+ 1 115.0291 -0.04
115.9898 C4H3ClNO+ 2 115.9898 -0.15
116.0369 C7H4N2+ 1 116.0369 -0.34
117.0447 C7H5N2+ 1 117.0447 -0.04
118.0051 C4H5ClNO+ 2 118.0054 -2.95
118.0287 C7H4NO+ 2 118.0287 -0.09
118.0525 C7H6N2+ 1 118.0525 -0.08
119.024 C6H3N2O+ 2 119.024 0.09
119.9669 C3H3ClNS+ 2 119.9669 -0.45
120.0081 C6H2NO2+ 2 120.008 0.79
121.0397 C6H5N2O+ 1 121.0396 0.92
122.0473 C6H6N2O+ 1 122.0475 -1.26
122.9665 C3H4ClOS+ 1 122.9666 -0.89
123.0011 C5H3N2S+ 1 123.0011 -0.45
123.9949 C6H3ClN+ 1 123.9949 0.38
124.009 C5H4N2S+ 1 124.009 0.24
124.0393 C6H6NO2+ 1 124.0393 0.04
125.0027 C6H4ClN+ 1 125.0027 0.17
125.9979 C5H3ClN2+ 2 125.9979 -0.22
126.0105 C6H5ClN+ 1 126.0105 -0.18
126.9819 C5H2ClNO+ 1 126.9819 -0.57
127.0057 C5H4ClN2+ 2 127.0058 -0.18
127.9898 C5H3ClNO+ 1 127.9898 -0.14
129.0214 C5H6ClN2+ 1 129.0214 -0.33
130.0054 C5H5ClNO+ 1 130.0054 0.25
130.959 C4H2ClNS+ 1 130.9591 -0.6
131.0007 C4H4ClN2O+ 2 131.0007 0.41
131.9669 C4H3ClNS+ 2 131.9669 -0.03
131.9847 C4H3ClNO2+ 2 131.9847 -0.02
132.9509 C4H2ClOS+ 1 132.9509 -0.07
133.0396 C7H5N2O+ 1 133.0396 -0.44
134.0475 C7H6N2O+ 1 134.0475 -0.03
139.0058 C6H4ClN2+ 2 139.0058 0.06
139.9898 C6H3ClNO+ 1 139.9898 0.02
140.9738 C6H2ClO2+ 1 140.9738 -0.02
140.9975 C6H4ClNO+ 1 140.9976 -0.52
141.012 C5H5N2OS+ 1 141.0117 2.27
141.0214 C6H6ClN2+ 1 141.0214 -0.23
141.9513 C5HClNS+ 1 141.9513 0.32
142.0055 C6H5ClNO+ 1 142.0054 0.37
142.959 C5H2ClNS+ 1 142.9591 -0.34
143.9666 C5H3ClNS+ 1 143.9669 -1.9
143.9847 C5H3ClNO2+ 1 143.9847 0.19
144.9923 C5H4ClNO2+ 1 144.9925 -1.29
145.0163 C5H6ClN2O+ 1 145.0163 0.16
145.0512 C7H5N4+ 1 145.0509 2.26
146.0003 C5H5ClNO2+ 1 146.0003 -0.43
151.0058 C7H4ClN2+ 2 151.0058 0.12
152.0008 C6H3ClN3+ 2 152.001 -1.32
152.0136 C7H5ClN2+ 1 152.0136 -0.05
152.9975 C7H4ClNO+ 1 152.9976 -0.48
153.0217 C7H6ClN2+ 1 153.0214 2.08
155.0006 C6H4ClN2O+ 1 155.0007 -0.5
155.9846 C6H3ClNO2+ 1 155.9847 -0.27
157.0163 C6H6ClN2O+ 1 157.0163 0.15
158.0003 C6H5ClNO2+ 1 158.0003 -0.4
158.9777 C5H4ClN2S+ 2 158.9778 -0.52
159.9617 C5H3ClNOS+ 1 159.9618 -0.68
160.0159 C6H7ClNO2+ 1 160.016 -0.39
167.0006 C7H4ClN2O+ 1 167.0007 -0.28
168.0085 C7H5ClN2O+ 1 168.0085 0.05
168.9924 C7H4ClNO2+ 1 168.9925 -0.64
169.9461 C6HClNOS+ 2 169.9462 -0.29
170.9779 C6H4ClN2S+ 2 170.9778 0.33
171.9615 C6H3ClNOS+ 2 171.9618 -2.14
173.0113 C6H6ClN2O2+ 1 173.0112 0.16
173.9953 C6H5ClNO3+ 1 173.9952 0.13
179.0121 C4H7N2O4S+ 1 179.0121 0.09
181.0063 C7H5N2O2S+ 1 181.0066 -1.57
184.0035 C7H5ClN2O2+ 1 184.0034 0.67
184.9874 C7H4ClNO3+ 1 184.9874 0.1
185.0015 C6H5N2O3S+ 1 185.0015 -0.48
187.9567 C6H3ClNO2S+ 1 187.9568 -0.44
188.9647 C6H4ClNO2S+ 1 188.9646 0.48
203.9519 C6H3ClNO3S+ 1 203.9517 0.99
204.9834 C6H6ClN2O2S+ 1 204.9833 0.33
214.9673 C7H4ClN2O2S+ 1 214.9677 -1.69
215.9758 C7H5ClN2O2S+ 1 215.9755 1.59
220.9781 C6H6ClN2O3S+ 1 220.9782 -0.67
247.9648 C7H5ClN2O4S+ 1 247.9653 -1.96
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
50.0151 34627.8 16
51.0103 4425.5 2
51.0229 19841 9
52.0182 129259 63
53.0022 37442.6 18
54.0338 63912.2 31
55.0178 24959.1 12
55.029 3862.5 1
56.0495 31283.8 15
58.9824 7434.4 3
59.9902 6334.5 3
60.9839 16831.5 8
61.0072 16280.2 7
61.9792 111558.2 54
62.0151 88082.4 43
62.9632 49071.7 24
63.0229 133265.4 65
63.9851 274613 134
64.0182 133896.3 65
65.0259 51287 25
66.0338 264679.4 129
67.0291 6811.5 3
67.0416 104061.8 50
68.0131 103493.6 50
68.0494 5519.6 2
68.9793 195912.9 95
69.0447 14622.6 7
69.9745 36475.6 17
69.9872 17680.3 8
70.995 21268.7 10
71.9902 70585.4 34
72.9839 515444.2 252
73.9791 18176.9 8
74.0151 4366.8 2
74.9995 49539.1 24
75.0102 15143.4 7
76.0181 351709 172
77.0021 95046.9 46
77.0258 5394.6 2
78.0338 447161.6 219
78.9403 179471.4 87
79.0178 33538.6 16
79.029 24454 11
79.0417 59579.4 29
79.9799 25836.1 12
80.013 143155.9 70
80.0494 17625 8
80.9793 15061.2 7
81.0335 40231.8 19
81.9871 21290.3 10
82.0288 52969.9 25
82.0525 23998.1 11
83.9903 13745.9 6
84.9742 17790.1 8
84.9839 114476.4 56
85.9792 273581.8 134
86.9632 34299.7 16
86.9996 251439.5 123
87.9948 174528.9 85
88.0182 85372.9 41
89.026 1397805.2 684
90.0105 70200.5 34
90.0339 363406.5 178
91.018 26453.6 12
91.0291 48575.1 23
91.9483 7143.9 3
92.0131 94008.8 46
92.0369 36163.4 17
93.0447 441877.4 216
94.0288 153634.2 75
94.0525 97159.2 47
95.0129 5019.2 2
95.0366 5037.5 2
95.9902 264443.4 129
96.0445 36796.3 18
96.984 1393150 682
96.9981 124594.6 61
97.9792 2039562.5 999
98.9871 4156.4 2
98.9996 48867.6 23
99.9948 465341.2 227
101.0027 231099.4 113
102.0105 417160.4 204
102.9403 216931.1 106
103.0291 37474.4 18
104.956 815624.2 399
105.0447 171850 84
106.0288 79480.3 38
106.0525 145374.3 71
106.9824 1268621.2 621
107.9902 95256.3 46
108.0443 28798.6 14
108.9981 39738.3 19
109.0159 6851.7 3
109.0396 32889.1 16
109.9788 5446.7 2
110.0474 22453.5 10
110.9632 42052.4 20
111.0315 7062.3 3
111.0554 37344.5 18
111.9948 714237.8 349
112.9788 88661.6 43
112.9901 95870.2 46
113.0026 64120.9 31
113.9741 418840.4 205
114.0105 510764 250
114.9945 81015.4 39
115.0291 20483.4 10
115.9898 65311.8 31
116.0369 72888.9 35
117.0447 1853416.9 907
118.0051 7851 3
118.0287 40378.3 19
118.0525 30024.3 14
119.024 7570.2 3
119.9669 7923.4 3
120.0081 37776.5 18
121.0397 67744.7 33
122.0473 27872.6 13
122.9665 7944.8 3
123.0011 64245.8 31
123.9949 1234012.4 604
124.009 149683.4 73
124.0393 150846.3 73
125.0027 862790.6 422
125.9979 18520.8 9
126.0105 23034.8 11
126.9819 37811.4 18
127.0057 143756.4 70
127.9898 175273.7 85
129.0214 785964.4 384
130.0054 709769.5 347
130.959 5257.7 2
131.0007 3754.8 1
131.9669 248428.6 121
131.9847 277236.6 135
132.9509 43594.4 21
133.0396 18752.2 9
134.0475 27842.9 13
139.0058 95866.6 46
139.9898 930030.1 455
140.9738 5758.8 2
140.9975 46875.1 22
141.012 5612.9 2
141.0214 30929.7 15
141.9513 683931.9 334
142.0055 1045166.3 511
142.959 35600.9 17
143.9666 16428.9 8
143.9847 4590 2
144.9923 14963.3 7
145.0163 77902.5 38
145.0512 6041.1 2
146.0003 3978.2 1
151.0058 117403.1 57
152.0008 77854 38
152.0136 190639.2 93
152.9975 8419.2 4
153.0217 5352.9 2
155.0006 339264.3 166
155.9846 1463340.9 716
157.0163 189502.5 92
158.0003 85968.5 42
158.9777 4789.9 2
159.9617 21881.2 10
160.0159 79955.2 39
167.0006 4478.9 2
168.0085 5527.4 2
168.9924 5995 2
169.9461 65826.5 32
170.9779 4756.9 2
171.9615 7989.8 3
173.0113 893534.8 437
173.9953 399627.7 195
179.0121 6169.8 3
181.0063 17039.8 8
184.0035 49652.2 24
184.9874 5737.7 2
185.0015 3796 1
187.9567 29054.5 14
188.9647 5822.9 2
203.9519 17448.8 8
204.9834 4506.6 2
214.9673 4565.7 2
215.9758 14008.4 6
220.9781 7481.4 3
247.9648 7629 3
//
