ACCESSION: MSBNK-Eawag-EQ313405
RECORD_TITLE: Chlorthalidone; LC-ESI-QFT; MS2; CE: 75; 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 3134
CH$NAME: Chlorthalidone
CH$NAME: Chlortalidone
CH$NAME: 2-chloranyl-5-(1-oxidanyl-3-oxidanylidene-2H-isoindol-1-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11ClN2O4S
CH$EXACT_MASS: 338.01281
CH$SMILES: O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2
CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
CH$LINK: CAS
77-36-1
CH$LINK: KEGG
D00272
CH$LINK: PUBCHEM
CID:2732
CH$LINK: INCHIKEY
JIVPVXMEBJLZRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2631
CH$LINK: COMPTOX
DTXSID4022812
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.9937
MS$FOCUSED_ION: PRECURSOR_M/Z 339.0201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0udr-1950000000-4195d981453db67a37b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9852 H2NOS+ 1 63.9852 0.3
75.0228 C6H3+ 1 75.0229 -2.09
77.0384 C6H5+ 1 77.0386 -1.9
79.9801 H2NO2S+ 1 79.9801 0.18
95.0491 C6H7O+ 1 95.0491 0.09
97.9905 H4NO3S+ 1 97.9906 -1.13
98.9996 C5H4Cl+ 1 98.9996 0.26
99.0222 H7N2O2S+ 1 99.0223 -0.66
105.0335 C7H5O+ 2 105.0335 0.18
105.0447 C6H5N2+ 1 105.0447 -0.14
115.054 C9H7+ 2 115.0542 -1.62
119.0127 C7H3O2+ 2 119.0128 -0.22
120.0442 C7H6NO+ 1 120.0444 -1.33
125.0384 C10H5+ 2 125.0386 -1.33
126.0463 C10H6+ 2 126.0464 -0.57
127.0543 C10H7+ 1 127.0542 0.66
129.0102 C6H6ClO+ 1 129.0102 -0.15
130.0288 C8H4NO+ 3 130.0287 0.38
138.9945 C7H4ClO+ 1 138.9945 0.01
139.0542 C11H7+ 2 139.0542 -0.05
140.0494 C10H6N+ 1 140.0495 -0.83
140.0622 C11H8+ 1 140.0621 1.13
143.0492 C10H7O+ 2 143.0491 0.62
144.0081 C8H2NO2+ 2 144.008 0.38
144.0569 C10H8O+ 3 144.057 -0.18
145.0649 C10H9O+ 2 145.0648 0.47
148.0393 C8H6NO2+ 2 148.0393 0.1
149.0386 C12H5+ 2 149.0386 0.16
150.0465 C12H6+ 2 150.0464 0.52
151.0543 C12H7+ 2 151.0542 0.42
152.0621 C12H8+ 2 152.0621 0.32
152.974 C7H2ClO2+ 1 152.9738 1.09
153.0335 C11H5O+ 3 153.0335 0.25
154.0054 C7H5ClNO+ 2 154.0054 -0.05
154.0413 C11H6O+ 3 154.0413 -0.24
154.0648 C11H8N+ 1 154.0651 -1.98
154.9893 C7H4ClO2+ 1 154.9894 -0.6
155.0493 C11H7O+ 2 155.0491 1.28
155.0603 C10H7N2+ 1 155.0604 -0.61
161.0153 C10H6Cl+ 2 161.0153 0.28
166.0652 C12H8N+ 1 166.0651 0.21
167.0492 C12H7O+ 3 167.0491 0.23
167.0729 C12H9N+ 1 167.073 0
168.057 C12H8O+ 3 168.057 0.08
169.0648 C12H9O+ 2 169.0648 -0.01
173.0153 C11H6Cl+ 2 173.0153 0.21
175.0309 C11H8Cl+ 2 175.0309 0.09
177.0334 C13H5O+ 3 177.0335 -0.8
177.0573 C13H7N+ 1 177.0573 0.11
179.0258 C10H8ClO+ 2 179.0258 0.17
179.0491 C13H7O+ 3 179.0491 -0.01
179.0606 C12H7N2+ 1 179.0604 0.98
179.9848 C8H3ClNO2+ 2 179.9847 0.76
180.057 C13H8O+ 3 180.057 0.41
181.0284 C12H5O2+ 3 181.0284 -0.03
182.0363 C12H6O2+ 3 182.0362 0.32
183.0441 C12H7O2+ 3 183.0441 0.13
185.0154 C12H6Cl+ 2 185.0153 0.57
186.0231 C12H7Cl+ 2 186.0231 0.27
187.031 C12H8Cl+ 2 187.0309 0.46
189.0103 C11H6ClO+ 2 189.0102 0.43
189.0213 C10H6ClN2+ 4 189.0214 -0.33
194.06 C13H8NO+ 2 194.06 -0.21
195.0442 C13H7O2+ 3 195.0441 0.59
195.0679 C13H9NO+ 2 195.0679 0.33
196.0519 C13H8O2+ 3 196.0519 0.2
197.0598 C13H9O2+ 2 197.0597 0.22
201.0103 C12H6ClO+ 2 201.0102 0.45
202.0181 C12H7ClO+ 2 202.018 0.38
203.0258 C12H8ClO+ 2 203.0258 -0.19
205.0287 C11H8ClNO+ 3 205.0289 -0.99
207.0442 C14H7O2+ 3 207.0441 0.79
207.0553 C13H7N2O+ 1 207.0553 0.05
213.0102 C13H6ClO+ 2 213.0102 0.29
213.0214 C12H6ClN2+ 3 213.0214 0.22
214.018 C13H7ClO+ 2 214.018 0.26
215.0258 C13H8ClO+ 2 215.0258 0.14
217.0054 C12H6ClO2+ 2 217.0051 1.41
217.9674 C7H5ClNO3S+ 2 217.9673 0.24
218.0129 C12H7ClO2+ 2 218.0129 -0.04
222.055 C14H8NO2+ 2 222.055 0.34
223.0395 C11H10ClNO2+ 2 223.0395 0.14
223.0628 C14H9NO2+ 2 223.0628 0.18
224.047 C14H8O3+ 2 224.0468 0.96
225.0545 C14H9O3+ 2 225.0546 -0.54
230.0371 C13H9ClNO+ 1 230.0367 1.57
231.0208 C13H8ClO2+ 2 231.0207 0.46
241.0052 C14H6ClO2+ 2 241.0051 0.36
241.0166 C13H6ClN2O+ 2 241.0163 1.05
242.0131 C6H11ClN2O4S+ 2 242.0123 3.57
243.0209 C14H8ClO2+ 2 243.0207 0.68
258.0317 C14H9ClNO2+ 1 258.0316 0.42
259.0158 C14H8ClO3+ 1 259.0156 0.7
274.0031 C14H7ClO4+ 2 274.0027 1.25
304.9682 C14H6ClO4S+ 1 304.967 3.86
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
63.9852 217347.6 33
75.0228 18076.1 2
77.0384 21532.7 3
79.9801 5376206.7 831
95.0491 195245.7 30
97.9905 22623.4 3
98.9996 8686.4 1
99.0222 11279.7 1
105.0335 925003.3 143
105.0447 48839.2 7
115.054 52201.7 8
119.0127 24865.1 3
120.0442 11737.2 1
125.0384 46749.5 7
126.0463 416544.1 64
127.0543 200764.1 31
129.0102 18926.4 2
130.0288 215406.4 33
138.9945 260275.2 40
139.0542 1108347.1 171
140.0494 68851.1 10
140.0622 30636.1 4
143.0492 61009.2 9
144.0081 208233.4 32
144.0569 40789 6
145.0649 204707.6 31
148.0393 428549.9 66
149.0386 114628.1 17
150.0465 3027557.4 468
151.0543 1065893.7 164
152.0621 5541352.4 857
152.974 20769.5 3
153.0335 404544 62
154.0054 53330.9 8
154.0413 77822.3 12
154.0648 11179.4 1
154.9893 117431.9 18
155.0493 141289 21
155.0603 268640.3 41
161.0153 1365188.5 211
166.0652 170382.1 26
167.0492 765617.2 118
167.0729 467292.9 72
168.057 885332.9 136
169.0648 341772.5 52
173.0153 53856.3 8
175.0309 248723 38
177.0334 20637.8 3
177.0573 330986.9 51
179.0258 333884.3 51
179.0491 612334.8 94
179.0606 73403 11
179.9848 45523.7 7
180.057 314373.5 48
181.0284 132561.4 20
182.0363 255882.4 39
183.0441 67265.6 10
185.0154 6456961.2 999
186.0231 1825101.5 282
187.031 219054.4 33
189.0103 1133590.1 175
189.0213 1021897.8 158
194.06 136697.4 21
195.0442 725432.3 112
195.0679 588795.6 91
196.0519 620419 95
197.0598 505691.9 78
201.0103 49389.5 7
202.0181 70929.3 10
203.0258 3814384.2 590
205.0287 39914.9 6
207.0442 843643.1 130
207.0553 257193 39
213.0102 1146235.4 177
213.0214 1540736.9 238
214.018 1257281.3 194
215.0258 165146 25
217.0054 41799.4 6
217.9674 44163.5 6
218.0129 66113.2 10
222.055 251105 38
223.0395 105088.4 16
223.0628 914169.1 141
224.047 206643.1 31
225.0545 60184.5 9
230.0371 14147.7 2
231.0208 1781535.5 275
241.0052 1049974.7 162
241.0166 574933.1 88
242.0131 202806.5 31
243.0209 4923257.4 761
258.0317 189253.8 29
259.0158 418688.3 64
274.0031 107512.2 16
304.9682 10679 1
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