ACCESSION: MSBNK-Eawag-EQ325609
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03di-9000000000-9d41a0f061f998097c17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0104 C3HN+ 1 51.0104 0.78
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.66
53.0022 C3HO+ 1 53.0022 0.55
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 0.82
55.0179 C3H3O+ 1 55.0178 0.71
55.0292 C2H3N2+ 1 55.0291 1.74
56.9793 C2HS+ 1 56.9793 0.04
57.9871 C2H2S+ 1 57.9872 -0.39
59.9665 COS+ 1 59.9664 0.38
59.9903 CH2NS+ 1 59.9902 0.06
60.984 C2H2Cl+ 1 60.984 0.26
61.0073 C5H+ 1 61.0073 0.39
61.9792 CHClN+ 1 61.9792 0.27
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 -0.1
63.9851 H2NOS+ 1 63.9852 -0.17
64.0182 C4H2N+ 1 64.0182 -0.09
65.0022 C4HO+ 1 65.0022 -0.32
65.026 C4H3N+ 1 65.026 -0.01
66.0338 C4H4N+ 1 66.0338 0.07
67.029 C3H3N2+ 1 67.0291 -0.37
67.0417 C4H5N+ 1 67.0417 -0.01
68.0131 C3H2NO+ 1 68.0131 0
68.9793 C3HS+ 1 68.9793 -0.11
69.9746 C2NS+ 1 69.9746 -0.09
69.9873 C3H2S+ 1 69.9872 1.11
70.9683 C3Cl+ 1 70.9683 -0.62
71.9761 C3HCl+ 1 71.9761 -0.68
71.9903 C2H2NS+ 1 71.9902 0.33
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 -0.51
74.9996 C3H4Cl+ 1 74.9996 -0.32
75.0103 C5HN+ 1 75.0104 -0.54
75.0229 C6H3+ 1 75.0229 -0.22
76.0181 C5H2N+ 1 76.0182 -0.6
77.0022 C5HO+ 1 77.0022 -0.53
77.026 C5H3N+ 1 77.026 -0.27
78.0101 C5H2O+ 1 78.01 0.56
78.0338 C5H4N+ 1 78.0338 -0.07
78.9403 CClS+ 1 78.9404 -0.57
79.0178 C5H3O+ 1 79.0178 0.11
79.0291 C4H3N2+ 1 79.0291 -0.18
79.0416 C5H5N+ 1 79.0417 -0.89
79.98 H2NO2S+ 1 79.9801 -0.7
80.013 C4H2NO+ 1 80.0131 -0.75
80.0494 C5H6N+ 1 80.0495 -0.82
80.9793 C4HS+ 1 80.9793 0.03
81.0209 C4H3NO+ 1 81.0209 -0.31
81.0335 C5H5O+ 1 81.0335 -0.39
81.9871 C4H2S+ 1 81.9872 -0.52
82.9825 C3HNS+ 1 82.9824 1.19
83.9664 C3OS+ 1 83.9664 -0.08
83.9762 C4HCl+ 1 83.9761 0.96
84.9839 C4H2Cl+ 1 84.984 -0.05
85.9792 C3HClN+ 1 85.9792 -0.15
86.9633 C3ClO+ 1 86.9632 0.7
86.9996 C4H4Cl+ 1 86.9996 0.07
87.9948 C3H3ClN+ 1 87.9949 -0.15
88.0182 C6H2N+ 1 88.0182 0.05
89.026 C6H3N+ 1 89.026 -0.01
90.0339 C6H4N+ 1 90.0338 0.6
91.0177 C6H3O+ 1 91.0178 -2.1
91.0292 C5H3N2+ 1 91.0291 0.83
91.0417 C6H5N+ 1 91.0417 0.1
92.0133 C5H2NO+ 2 92.0131 1.85
92.9794 C5HS+ 1 92.9793 0.67
93.0447 C5H5N2+ 1 93.0447 -0.59
95.9664 C4OS+ 1 95.9664 -0.28
95.9762 C5HCl+ 1 95.9761 0.22
95.9903 C4H2NS+ 1 95.9902 0.24
96.984 C5H2Cl+ 1 96.984 0.37
97.9792 C4HClN+ 1 97.9792 0.27
97.9918 C5H3Cl+ 1 97.9918 0.01
99.9949 C4H3ClN+ 1 99.9949 0.37
102.0105 C4H5ClN+ 2 102.0105 -0.13
102.9404 C3ClS+ 1 102.9404 -0.05
104.9561 C3H2ClS+ 1 104.956 0.33
105.0447 C6H5N2+ 1 105.0447 -0.52
105.9746 C5NS+ 1 105.9746 0.13
106.0288 C6H4NO+ 2 106.0287 0.47
106.9824 C5HNS+ 1 106.9824 -0.01
107.9773 C4N2S+ 1 107.9777 -3.25
107.9902 C5H2NS+ 1 107.9902 -0.34
108.0443 C6H6NO+ 1 108.0444 -0.74
110.9632 C5ClO+ 1 110.9632 -0.08
111.9948 C5H3ClN+ 1 111.9949 -0.65
114.0105 C5H5ClN+ 1 114.0105 0.06
116.0371 C7H4N2+ 1 116.0369 1.38
117.0447 C7H5N2+ 1 117.0447 0.05
118.0287 C7H4NO+ 2 118.0287 -0.17
123.9947 C6H3ClN+ 1 123.9949 -1.15
125.0026 C6H4ClN+ 1 125.0027 -0.47
129.0212 C5H6ClN2+ 1 129.0214 -1.26
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
50.0151 203127.6 57
51.0104 15257.4 4
51.023 132356.3 37
52.0182 684988.1 192
53.0022 140685.9 39
53.9975 37310.8 10
54.0339 27421.2 7
55.0179 42753.5 12
55.0292 5082.5 1
56.9793 18674.6 5
57.9871 5201.1 1
59.9665 13518.4 3
59.9903 5966.6 1
60.984 69020 19
61.0073 745669 209
61.9792 303802.9 85
62.0151 2768752.5 779
63.0229 3548473 999
63.9851 130210.7 36
64.0182 697963.7 196
65.0022 51241.3 14
65.026 260259.8 73
66.0338 88043.5 24
67.029 12655 3
67.0417 41940 11
68.0131 90405.6 25
68.9793 334801.7 94
69.9746 21129.3 5
69.9873 28030.5 7
70.9683 20044.8 5
71.9761 7318.7 2
71.9903 5046.8 1
72.9839 760950.7 214
73.9792 74300 20
74.0151 165012.5 46
74.987 46997.6 13
74.9996 24307.7 6
75.0103 179454.7 50
75.0229 45200.9 12
76.0181 505214.1 142
77.0022 150306.1 42
77.026 7749.4 2
78.0101 31878.7 8
78.0338 198832.4 55
78.9403 76001.8 21
79.0178 60099.5 16
79.0291 4738.1 1
79.0416 23663.9 6
79.98 18141.2 5
80.013 4153.8 1
80.0494 11590 3
80.9793 86246.3 24
81.0209 17440.6 4
81.0335 38073.7 10
81.9871 12330.1 3
82.9825 4308.5 1
83.9664 14336.5 4
83.9762 19000.7 5
84.9839 142233.1 40
85.9792 331150.4 93
86.9633 35952.8 10
86.9996 19145.8 5
87.9948 35635.1 10
88.0182 263069.1 74
89.026 508549.9 143
90.0339 738506.4 207
91.0177 3785.4 1
91.0292 5431.6 1
91.0417 7796.6 2
92.0133 4306.4 1
92.9794 50812.7 14
93.0447 29418.7 8
95.9664 107737.3 30
95.9762 33222.9 9
95.9903 5721.9 1
96.984 633012.4 178
97.9792 215618.6 60
97.9918 12937.6 3
99.9949 26860.8 7
102.0105 12931.5 3
102.9404 36823.2 10
104.9561 47563.4 13
105.0447 17013 4
105.9746 115882.4 32
106.0288 13563.2 3
106.9824 324251.3 91
107.9773 21284.5 5
107.9902 16389.2 4
108.0443 28171.8 7
110.9632 63557.7 17
111.9948 13206.9 3
114.0105 4241.1 1
116.0371 12285.7 3
117.0447 228426.6 64
118.0287 7287.5 2
123.9947 15000.9 4
125.0026 6604.5 1
129.0212 4537.3 1
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