ACCESSION: MSBNK-Eawag-EQ313404
RECORD_TITLE: Chlorthalidone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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: splash10-0006-1490000000-7e99919cc132fee88dbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9852 H2NOS+ 1 63.9852 0.45
77.0384 C6H5+ 1 77.0386 -1.77
79.9801 H2NO2S+ 1 79.9801 0.05
95.0493 C6H7O+ 2 95.0491 1.25
97.9906 H4NO3S+ 1 97.9906 -0.11
105.0335 C7H5O+ 2 105.0335 0.27
115.0541 C9H7+ 2 115.0542 -1.27
126.0464 C10H6+ 2 126.0464 -0.25
127.0542 C10H7+ 1 127.0542 0.11
130.0288 C8H4NO+ 3 130.0287 0.54
138.9945 C7H4ClO+ 1 138.9945 0.15
139.0541 C11H7+ 2 139.0542 -0.91
140.0495 C10H6N+ 2 140.0495 0.39
143.0494 C10H7O+ 2 143.0491 1.6
144.0081 C8H2NO2+ 2 144.008 0.45
144.057 C10H8O+ 3 144.057 0.37
145.0649 C10H9O+ 2 145.0648 1.02
148.0393 C8H6NO2+ 2 148.0393 0.24
149.039 C12H5+ 1 149.0386 2.84
150.0463 C12H6+ 2 150.0464 -0.48
151.0543 C12H7+ 2 151.0542 0.42
152.0621 C12H8+ 2 152.0621 0.19
153.0335 C11H5O+ 3 153.0335 -0.14
154.0413 C11H6O+ 3 154.0413 -0.17
154.9894 C7H4ClO2+ 1 154.9894 -0.09
155.0603 C10H7N2+ 1 155.0604 -0.42
161.0153 C10H6Cl+ 2 161.0153 -0.03
166.0655 C12H8N+ 1 166.0651 2.07
167.0492 C12H7O+ 3 167.0491 0.23
167.073 C12H9N+ 1 167.073 0.47
168.057 C12H8O+ 3 168.057 0.32
169.0645 C12H9O+ 2 169.0648 -1.66
175.0307 C11H8Cl+ 2 175.0309 -1.05
177.0574 C13H7N+ 1 177.0573 0.34
179.026 C10H8ClO+ 2 179.0258 0.84
179.0492 C13H7O+ 3 179.0491 0.22
179.9846 C8H3ClNO2+ 2 179.9847 -0.74
180.0571 C13H8O+ 3 180.057 0.69
182.0363 C12H6O2+ 3 182.0362 0.32
183.0442 C12H7O2+ 3 183.0441 0.62
185.0154 C12H6Cl+ 2 185.0153 0.63
186.0231 C12H7Cl+ 2 186.0231 0.22
187.0308 C12H8Cl+ 2 187.0309 -0.45
189.0103 C11H6ClO+ 2 189.0102 0.75
189.0214 C10H6ClN2+ 4 189.0214 0.25
194.06 C13H8NO+ 2 194.06 -0.26
195.0442 C13H7O2+ 3 195.0441 0.48
195.068 C13H9NO+ 2 195.0679 0.79
196.0518 C13H8O2+ 3 196.0519 -0.26
197.0598 C13H9O2+ 2 197.0597 0.33
201.0104 C12H6ClO+ 2 201.0102 1.2
203.0258 C12H8ClO+ 2 203.0258 -0.24
207.0444 C11H10ClNO+ 3 207.0445 -0.88
207.0555 C13H7N2O+ 1 207.0553 0.92
213.0105 C13H6ClO+ 2 213.0102 1.41
213.0213 C12H6ClN2+ 3 213.0214 -0.39
214.018 C13H7ClO+ 2 214.018 -0.11
215.0256 C13H8ClO+ 3 215.0258 -0.97
217.0058 C12H6ClO2+ 2 217.0051 3.35
222.055 C14H8NO2+ 2 222.055 0.38
223.0403 C11H10ClNO2+ 1 223.0395 3.6
223.0628 C14H9NO2+ 2 223.0628 0.13
224.047 C14H8O3+ 2 224.0468 0.73
226.05 C13H8NO3+ 2 226.0499 0.62
229.0054 C13H6ClO2+ 2 229.0051 1.47
230.0367 C13H9ClNO+ 2 230.0367 -0.08
231.0209 C13H8ClO2+ 2 231.0207 0.59
238.0505 C11H11ClN2O2+ 2 238.0504 0.6
240.0113 C13H6NO2S+ 2 240.0114 -0.27
240.0219 C14H7ClNO+ 1 240.0211 3.3
241.0054 C14H6ClO2+ 2 241.0051 1.23
241.0164 C13H6ClN2O+ 2 241.0163 0.55
242.013 C6H11ClN2O4S+ 2 242.0123 3.03
243.0208 C14H8ClO2+ 2 243.0207 0.44
258.0318 C14H9ClNO2+ 1 258.0316 0.53
259.0158 C14H8ClO3+ 1 259.0156 0.74
269.0122 C14H6ClN2O2+ 1 269.0112 3.79
274.0026 C14H7ClO4+ 1 274.0027 -0.39
303.9829 C14H7ClNO3S+ 1 303.983 -0.26
304.967 C14H6ClO4S+ 1 304.967 0.05
321.9937 C14H9ClNO4S+ 1 321.9935 0.46
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
63.9852 126023.6 8
77.0384 18774.5 1
79.9801 4601566.4 323
95.0493 23053.1 1
97.9906 15242 1
105.0335 587421 41
115.0541 24119.3 1
126.0464 335966.8 23
127.0542 42924.7 3
130.0288 135832.8 9
138.9945 47834.7 3
139.0541 312333.3 21
140.0495 20600.4 1
143.0494 51146.3 3
144.0081 187032.5 13
144.057 22013.1 1
145.0649 50317.4 3
148.0393 618675.4 43
149.039 20527 1
150.0463 472939 33
151.0543 288007.7 20
152.0621 1626570.8 114
153.0335 349093.6 24
154.0413 18666.2 1
154.9894 16726.1 1
155.0603 89034.4 6
161.0153 1358230.7 95
166.0655 80762.2 5
167.0492 486880.5 34
167.073 133169.2 9
168.057 303224.1 21
169.0645 85306 6
175.0307 87501.4 6
177.0574 130358.2 9
179.026 292286.9 20
179.0492 281345.2 19
179.9846 53382 3
180.0571 172168.3 12
182.0363 288610.3 20
183.0442 30425 2
185.0154 5634951.9 396
186.0231 348488.5 24
187.0308 176413.6 12
189.0103 874287.6 61
189.0214 828070.8 58
194.06 98064.7 6
195.0442 506760.1 35
195.068 220658.3 15
196.0518 360286.6 25
197.0598 344865 24
201.0104 15534.1 1
203.0258 1314127.7 92
207.0444 605020.2 42
207.0555 161758.4 11
213.0105 2260243 159
213.0213 423074.6 29
214.018 575599.9 40
215.0256 147074.5 10
217.0058 41220.2 2
222.055 314838.3 22
223.0403 90412.3 6
223.0628 1288552.2 90
224.047 276056.8 19
226.05 25706.2 1
229.0054 44415.2 3
230.0367 63950.2 4
231.0209 3571743.1 251
238.0505 61187.6 4
240.0113 43625.9 3
240.0219 47904.5 3
241.0054 7805050.8 549
241.0164 2344236.4 165
242.013 350295.1 24
243.0208 14192555.2 999
258.0318 768745 54
259.0158 1778018.5 125
269.0122 45702.6 3
274.0026 151115 10
303.9829 43632.2 3
304.967 551040.2 38
321.9937 1062227.4 74
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