ACCESSION: MSBNK-Eawag-EQ325604
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 295.956
MS$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$SPLASH: splash10-0pbl-0920000000-eb979e3c4ecd1f12fb71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 -0.3
54.0338 C3H4N+ 1 54.0338 -0.47
58.995 C2H3S+ 1 58.995 -0.81
59.9902 CH2NS+ 1 59.9902 -1.11
61.9791 CHClN+ 1 61.9792 -1.18
62.0149 C5H2+ 1 62.0151 -2.93
62.9632 CClO+ 1 62.9632 0.34
63.0228 C5H3+ 1 63.0229 -1.37
63.9851 H2NOS+ 1 63.9852 -0.49
64.0181 C4H2N+ 1 64.0182 -0.71
65.0259 C4H3N+ 1 65.026 -0.93
66.0338 C4H4N+ 1 66.0338 -0.39
67.0416 C4H5N+ 1 67.0417 -1.35
68.0131 C3H2NO+ 1 68.0131 -0.3
68.0494 C4H6N+ 1 68.0495 -0.82
68.9793 C3HS+ 1 68.9793 -0.98
69.0447 C3H5N2+ 1 69.0447 -0.94
69.9745 C2NS+ 1 69.9746 -0.81
70.0525 C3H6N2+ 1 70.0525 -0.85
70.995 C3H3S+ 1 70.995 -0.67
71.9901 C2H2NS+ 1 71.9902 -1.48
72.9839 C3H2Cl+ 1 72.984 -1.15
76.0181 C5H2N+ 1 76.0182 -0.73
78.0338 C5H4N+ 1 78.0338 -0.84
78.9403 CClS+ 1 78.9404 -0.57
79.0417 C5H5N+ 1 79.0417 -0.01
79.98 H2NO2S+ 1 79.9801 -1.57
80.013 C4H2NO+ 1 80.0131 -1.25
80.0493 C5H6N+ 1 80.0495 -1.82
80.9792 C4HS+ 1 80.9793 -1.94
82.0287 C4H4NO+ 1 82.0287 -0.25
82.0525 C4H6N2+ 1 82.0525 -0.6
83.9901 C3H2NS+ 1 83.9902 -1.39
84.9838 C4H2Cl+ 1 84.984 -1.7
85.9793 C3HClN+ 1 85.9792 1.13
86.0059 C3H4NS+ 1 86.0059 0.27
86.9631 C3ClO+ 1 86.9632 -0.91
86.9996 C4H4Cl+ 1 86.9996 0.18
87.9948 C3H3ClN+ 2 87.9949 -0.6
88.0182 C6H2N+ 1 88.0182 -0.06
89.0259 C6H3N+ 1 89.026 -0.9
90.0105 C3H5ClN+ 1 90.0105 -0.04
90.0338 C6H4N+ 1 90.0338 0.16
92.013 C5H2NO+ 1 92.0131 -1.52
93.0447 C5H5N2+ 1 93.0447 0.17
94.0286 C5H4NO+ 1 94.0287 -1.07
94.0526 C5H6N2+ 1 94.0525 0.32
94.9948 C5H3S+ 1 94.995 -1.97
95.9902 C4H2NS+ 1 95.9902 -0.38
96.0444 C5H6NO+ 1 96.0444 0.52
96.9743 C4HOS+ 2 96.9743 0.49
96.9839 C5H2Cl+ 1 96.984 -0.25
96.998 C4H3NS+ 1 96.9981 -1.05
97.9792 C4HClN+ 1 97.9792 -0.03
98.9995 C5H4Cl+ 1 98.9996 -1.25
99.9948 C4H3ClN+ 2 99.9949 -0.73
100.9789 C4H2ClO+ 1 100.9789 0.21
101.0027 C4H4ClN+ 2 101.0027 0.02
102.0105 C4H5ClN+ 2 102.0105 -0.03
102.9403 C3ClS+ 1 102.9404 -0.34
104.956 C3H2ClS+ 1 104.956 0.14
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0287 C6H4NO+ 2 106.0287 0
106.0525 C6H6N2+ 1 106.0525 -0.18
106.9823 C5HNS+ 1 106.9824 -0.76
107.9902 C5H2NS+ 1 107.9902 -0.43
108.9744 C5HOS+ 2 108.9743 1.36
108.998 C5H3NS+ 1 108.9981 -0.47
109.0158 C5H3NO2+ 2 109.0158 0.09
109.0395 C5H5N2O+ 1 109.0396 -1.55
110.0475 C5H6N2O+ 1 110.0475 0.42
111.0552 C5H7N2O+ 1 111.0553 -0.89
111.9948 C5H3ClN+ 1 111.9949 -0.56
112.9789 C5H2ClO+ 1 112.9789 0.1
113.0026 C5H4ClN+ 1 113.0027 -0.34
113.9741 C4HClNO+ 1 113.9741 -0.33
114.0105 C5H5ClN+ 1 114.0105 0.06
114.9945 C5H4ClO+ 1 114.9945 -0.6
115.0054 C4H4ClN2+ 3 115.0058 -2.63
115.0291 C7H3N2+ 1 115.0291 0.22
115.9898 C4H3ClNO+ 2 115.9898 -0.15
116.037 C7H4N2+ 1 116.0369 0.52
116.956 C4H2ClS+ 1 116.956 -0.39
117.0447 C7H5N2+ 1 117.0447 -0.3
118.0528 C7H6N2+ 1 118.0525 1.78
119.9669 C3H3ClNS+ 2 119.9669 -0.12
121.0396 C6H5N2O+ 1 121.0396 0.09
122.0474 C6H6N2O+ 1 122.0475 -0.2
123.0011 C5H3N2S+ 1 123.0011 -0.37
123.9948 C6H3ClN+ 1 123.9949 -0.19
124.009 C5H4N2S+ 1 124.009 0.24
124.0393 C6H6NO2+ 1 124.0393 0.12
124.993 C5H3NOS+ 2 124.993 -0.13
125.0027 C6H4ClN+ 1 125.0027 0.09
125.9978 C5H3ClN2+ 2 125.9979 -1.17
126.0105 C6H5ClN+ 1 126.0105 -0.03
126.982 C5H2ClNO+ 1 126.9819 0.61
127.0057 C5H4ClN2+ 2 127.0058 -0.41
127.9897 C5H3ClNO+ 1 127.9898 -0.53
128.9976 C5H4ClNO+ 1 128.9976 -0.02
129.0214 C5H6ClN2+ 1 129.0214 -0.41
130.0054 C5H5ClNO+ 1 130.0054 0.25
130.9719 C5H4ClS+ 1 130.9717 1.56
131.9669 C4H3ClNS+ 2 131.9669 -0.03
132.9509 C4H2ClOS+ 1 132.9509 -0.15
133.0395 C7H5N2O+ 1 133.0396 -0.97
133.0632 C7H7N3+ 1 133.0634 -1.94
134.0474 C7H6N2O+ 1 134.0475 -0.18
139.0057 C6H4ClN2+ 2 139.0058 -0.09
139.9897 C6H3ClNO+ 1 139.9898 -0.13
140.9975 C6H4ClNO+ 1 140.9976 -0.59
141.012 C5H5N2OS+ 1 141.0117 1.77
141.0213 C6H6ClN2+ 1 141.0214 -0.65
141.9513 C5HClNS+ 1 141.9513 0.11
142.0054 C6H5ClNO+ 1 142.0054 0.09
142.9591 C5H2ClNS+ 1 142.9591 0.01
143.9669 C5H3ClNS+ 1 143.9669 -0.31
143.9845 C5H3ClNO2+ 1 143.9847 -1.2
144.9509 C5H2ClOS+ 1 144.9509 -0.55
144.9926 C5H4ClNO2+ 1 144.9925 0.91
145.0163 C5H6ClN2O+ 1 145.0163 -0.46
145.0506 C7H5N4+ 1 145.0509 -1.81
150.9965 C6H3N2OS+ 2 150.9961 2.98
151.0057 C7H4ClN2+ 2 151.0058 -0.08
152.0136 C7H5ClN2+ 1 152.0136 0.15
152.9976 C7H4ClNO+ 1 152.9976 -0.21
153.0215 C7H6ClN2+ 1 153.0214 0.83
153.9689 C6HClNO2+ 1 153.969 -1.12
153.993 C6H3ClN2O+ 1 153.9928 1.03
155.0006 C6H4ClN2O+ 1 155.0007 -0.3
155.9846 C6H3ClNO2+ 1 155.9847 -0.27
157.0163 C6H6ClN2O+ 1 157.0163 0.02
158.0003 C6H5ClNO2+ 1 158.0003 -0.08
158.9779 C5H4ClN2S+ 2 158.9778 0.42
159.9618 C5H3ClNOS+ 1 159.9618 -0.31
160.0159 C6H7ClNO2+ 1 160.016 -0.83
160.9454 C5H2ClO2S+ 1 160.9459 -2.95
167.0008 C7H4ClN2O+ 1 167.0007 0.68
168.0086 C7H5ClN2O+ 1 168.0085 0.76
168.9927 C7H4ClNO2+ 1 168.9925 1.38
169.0065 C6H5N2O2S+ 1 169.0066 -0.8
169.0164 C7H6ClN2O+ 1 169.0163 0.61
169.9462 C6HClNOS+ 2 169.9462 -0.11
170.9777 C6H4ClN2S+ 2 170.9778 -0.9
171.9616 C6H3ClNOS+ 1 171.9618 -1.27
171.9794 C6H3ClNO3+ 1 171.9796 -0.91
173.0112 C6H6ClN2O2+ 1 173.0112 -0.01
173.9952 C6H5ClNO3+ 1 173.9952 -0.16
177.9724 C5H5ClNO2S+ 1 177.9724 -0.24
179.0116 C4H7N2O4S+ 1 179.0121 -3.04
184.0033 C7H5ClN2O2+ 1 184.0034 -0.36
184.9875 C7H4ClNO3+ 1 184.9874 0.37
185.0016 C6H5N2O3S+ 1 185.0015 0.17
186.9729 C6H4ClN2OS+ 1 186.9727 1.08
187.9567 C6H3ClNO2S+ 1 187.9568 -0.18
188.9643 C6H4ClNO2S+ 1 188.9646 -1.63
192.9831 C5H6ClN2O2S+ 1 192.9833 -1.1
203.9518 C6H3ClNO3S+ 1 203.9517 0.4
204.9834 C6H6ClN2O2S+ 1 204.9833 0.33
205.9673 C6H5ClNO3S+ 1 205.9673 -0.23
206.9753 C6H6ClNO3S+ 1 206.9751 0.76
214.9676 C7H4ClN2O2S+ 1 214.9677 -0.01
215.9755 C7H5ClN2O2S+ 1 215.9755 -0.03
220.9782 C6H6ClN2O3S+ 1 220.9782 0.01
223.9779 C6H7ClNO4S+ 1 223.9779 0.26
230.9625 C7H4ClN2O3S+ 1 230.9626 -0.12
232.9783 C7H6ClN2O3S+ 1 232.9782 0.14
242.9738 C7H4ClN4O2S+ 2 242.9738 -0.17
247.9653 C7H5ClN2O4S+ 1 247.9653 -0.07
278.9295 C7H4ClN2O4S2+ 1 278.9296 -0.12
286.9555 C4H6ClN5O4S2+ 1 286.9544 3.64
295.9561 C7H7ClN3O4S2+ 1 295.9561 -0.11
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
52.0182 41580.6 14
54.0338 7388.7 2
58.995 4448 1
59.9902 18234.7 6
61.9791 16974.3 5
62.0149 5186 1
62.9632 8165.1 2
63.0228 4074.8 1
63.9851 102938.5 35
64.0181 35536.2 12
65.0259 6808.7 2
66.0338 26270.9 8
67.0416 14532.7 4
68.0131 15198.6 5
68.0494 5295.1 1
68.9793 40335.2 13
69.0447 15649.8 5
69.9745 17008.1 5
70.0525 29257.9 9
70.995 16466.8 5
71.9901 38280.7 13
72.9839 84080.9 28
76.0181 20876.9 7
78.0338 118901.4 40
78.9403 119060.1 40
79.0417 15624.5 5
79.98 30234 10
80.013 38596.4 13
80.0493 3180.7 1
80.9792 4317.4 1
82.0287 16085.8 5
82.0525 8358.2 2
83.9901 5305.9 1
84.9838 6171.5 2
85.9793 7937.4 2
86.0059 29290.7 10
86.9631 42838.7 14
86.9996 92981.3 31
87.9948 69129.4 23
88.0182 4420.3 1
89.0259 73104.9 24
90.0105 16166.8 5
90.0338 8150.4 2
92.013 9202.9 3
93.0447 224832.1 76
94.0286 29482.3 10
94.0526 52685 17
94.9948 6229.1 2
95.9902 265292.2 90
96.0444 38088.4 13
96.9743 23182.6 7
96.9839 114250.8 39
96.998 26623.6 9
97.9792 581082.2 198
98.9995 3915.2 1
99.9948 59001.8 20
100.9789 8047.5 2
101.0027 86985.1 29
102.0105 68696.4 23
102.9403 148613.4 50
104.956 799464.8 273
105.0447 194516.2 66
106.0287 66970 22
106.0525 162536.7 55
106.9823 139589.1 47
107.9902 182871.1 62
108.9744 6240.5 2
108.998 73193.8 25
109.0158 15118.9 5
109.0395 15807.3 5
110.0475 36293.2 12
111.0552 19283.1 6
111.9948 186455.1 63
112.9789 7505.4 2
113.0026 18667.7 6
113.9741 112933.4 38
114.0105 654671.2 223
114.9945 58525.6 19
115.0054 4851.5 1
115.0291 9020 3
115.9898 164096.9 56
116.037 20530 7
116.956 56168.9 19
117.0447 183685.6 62
118.0528 5184.8 1
119.9669 35131.5 12
121.0396 246697.9 84
122.0474 166584.3 56
123.0011 344150.3 117
123.9948 548592.2 187
124.009 303109 103
124.0393 195438.5 66
124.993 39223.3 13
125.0027 340399.5 116
125.9978 4619.8 1
126.0105 67195.5 22
126.982 37615.9 12
127.0057 7235.1 2
127.9897 54183 18
128.9976 104990.5 35
129.0214 834476.9 285
130.0054 601371.2 205
130.9719 8959.5 3
131.9669 1637757.8 559
132.9509 254552.4 86
133.0395 17620.9 6
133.0632 14771.7 5
134.0474 25078.4 8
139.0057 105033.3 35
139.9897 2821816 964
140.9975 82181.2 28
141.012 91070 31
141.0213 205296 70
141.9513 2924032.2 999
142.0054 1159656.6 396
142.9591 8124 2
143.9669 86691.1 29
143.9845 29362.2 10
144.9509 22161.1 7
144.9926 29770.9 10
145.0163 31389.5 10
145.0506 4194.4 1
150.9965 40788.6 13
151.0057 218382 74
152.0136 288740.9 98
152.9976 20444 6
153.0215 44024.5 15
153.9689 40623.1 13
153.993 9234.4 3
155.0006 177203.5 60
155.9846 1960109.8 669
157.0163 2069611.8 707
158.0003 1397805.6 477
158.9779 35941.5 12
159.9618 395368.3 135
160.0159 90257.1 30
160.9454 28421.9 9
167.0008 7368.9 2
168.0086 18033.7 6
168.9927 28859.5 9
169.0065 8352.3 2
169.0164 36891.2 12
169.9462 1239189.1 423
170.9777 8033.1 2
171.9616 5512.5 1
171.9794 44901.9 15
173.0112 906452.1 309
173.9952 534305.4 182
177.9724 79306.7 27
179.0116 48091.5 16
184.0033 97997.4 33
184.9875 7788.9 2
185.0016 101479.4 34
186.9729 25328.3 8
187.9567 1165057.8 398
188.9643 30784.4 10
192.9831 37150.6 12
203.9518 2038235.1 696
204.9834 2061797.4 704
205.9673 26702.8 9
206.9753 5840.9 1
214.9676 1204980.4 411
215.9755 142159.4 48
220.9782 1698482.8 580
223.9779 18680.4 6
230.9625 470370 160
232.9783 135880.3 46
242.9738 237532.6 81
247.9653 136246.1 46
278.9295 169585 57
286.9555 21521.1 7
295.9561 18498.9 6
//
