ACCESSION: MSBNK-Eawag-EQ313403
RECORD_TITLE: Chlorthalidone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0006-0192000000-8f7aa98268ee9e344849
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9852 H2NOS+ 1 63.9852 0.14
79.9801 H2NO2S+ 1 79.9801 0.05
105.0334 C7H5O+ 1 105.0335 -0.87
126.0463 C10H6+ 2 126.0464 -0.89
130.0288 C8H4NO+ 2 130.0287 0.08
139.0541 C11H7+ 2 139.0542 -0.84
144.008 C8H2NO2+ 2 144.008 0.11
148.0393 C8H6NO2+ 2 148.0393 0.24
150.0457 C4H10N2O2S+ 2 150.0457 -0.2
151.0542 C12H7+ 2 151.0542 -0.11
152.062 C12H8+ 2 152.0621 -0.34
153.0335 C11H5O+ 3 153.0335 0.19
161.0153 C10H6Cl+ 2 161.0153 0.22
166.0652 C12H8N+ 1 166.0651 0.63
167.0493 C12H7O+ 3 167.0491 0.95
167.0727 C12H9N+ 1 167.073 -1.68
168.057 C12H8O+ 3 168.057 0.08
177.0572 C13H7N+ 1 177.0573 -0.51
179.0258 C10H8ClO+ 2 179.0258 -0.27
179.0489 C13H7O+ 3 179.0491 -1.18
180.0569 C13H8O+ 3 180.057 -0.53
182.0361 C12H6O2+ 3 182.0362 -0.5
185.0153 C12H6Cl+ 2 185.0153 0.41
186.023 C12H7Cl+ 2 186.0231 -0.48
187.031 C12H8Cl+ 2 187.0309 0.4
189.0102 C11H6ClO+ 2 189.0102 0.22
189.0213 C10H6ClN2+ 4 189.0214 -0.49
194.0602 C13H8NO+ 2 194.06 1.03
195.044 C13H7O2+ 3 195.0441 -0.34
196.0518 C13H8O2+ 3 196.0519 -0.62
197.0596 C13H9O2+ 2 197.0597 -0.59
203.0259 C12H8ClO+ 2 203.0258 0.25
207.0443 C14H7O2+ 3 207.0441 1.03
207.0546 C13H7N2O+ 1 207.0553 -3.28
213.0102 C13H6ClO+ 2 213.0102 0.24
214.0178 C13H7ClO+ 3 214.018 -0.95
215.0256 C13H8ClO+ 3 215.0258 -1.02
217.0052 C12H6ClO2+ 2 217.0051 0.77
222.0549 C14H8NO2+ 2 222.055 -0.2
223.0628 C14H9NO2+ 2 223.0628 0
224.0466 C14H8O3+ 2 224.0468 -0.87
226.0498 C13H8NO3+ 2 226.0499 -0.09
229.0058 C13H6ClO2+ 2 229.0051 2.91
230.0364 C13H9ClNO+ 2 230.0367 -1.51
231.0208 C13H8ClO2+ 2 231.0207 0.5
238.0502 C11H11ClN2O2+ 2 238.0504 -0.87
240.0114 C13H6NO2S+ 2 240.0114 0.06
240.0216 C14H7ClNO+ 1 240.0211 2.22
241.0053 C14H6ClO2+ 2 241.0051 0.94
241.0161 C13H6ClN2O+ 2 241.0163 -1.11
242.0128 C6H11ClN2O4S+ 2 242.0123 2.29
243.0208 C14H8ClO2+ 2 243.0207 0.15
258.0318 C14H9ClNO2+ 1 258.0316 0.49
259.0158 C14H8ClO3+ 1 259.0156 0.47
269.0109 C14H6ClN2O2+ 1 269.0112 -1.34
274.0025 C14H7ClO4+ 1 274.0027 -0.76
286.0166 C14H8NO4S+ 2 286.0169 -0.96
303.9835 C14H7ClNO3S+ 1 303.983 1.75
304.9671 C14H6ClO4S+ 1 304.967 0.28
321.9936 C14H9ClNO4S+ 1 321.9935 0.33
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
63.9852 20341.7 1
79.9801 2757723.9 172
105.0334 272340.4 17
126.0463 147031.4 9
130.0288 57009.3 3
139.0541 63928.3 3
144.008 90529.8 5
148.0393 506523.6 31
150.0457 147845 9
151.0542 61147.8 3
152.062 375849.8 23
153.0335 130468.7 8
161.0153 543647.6 33
166.0652 25441.3 1
167.0493 188722.9 11
167.0727 52612.4 3
168.057 74499.4 4
177.0572 57583.5 3
179.0258 135728.8 8
179.0489 60436.7 3
180.0569 16874.5 1
182.0361 133066.4 8
185.0153 2074419.8 129
186.023 91790.3 5
187.031 42668.2 2
189.0102 343970.4 21
189.0213 346524 21
194.0602 80084.5 5
195.044 151630.8 9
196.0518 88211.4 5
197.0596 57217.7 3
203.0259 261061.9 16
207.0443 173599.6 10
207.0546 26483.2 1
213.0102 1333712.1 83
214.0178 116600.6 7
215.0256 52896.1 3
217.0052 45569.7 2
222.0549 318232 19
223.0628 855470.9 53
224.0466 126412.3 7
226.0498 47111.9 2
229.0058 21661.7 1
230.0364 49570.3 3
231.0208 2823199.3 176
238.0502 74591.4 4
240.0114 44893.6 2
240.0216 49351.7 3
241.0053 13354129.1 833
241.0161 2145208.3 133
242.0128 180545.5 11
243.0208 15998279.6 999
258.0318 1099096.4 68
259.0158 3361937.6 209
269.0109 184752.1 11
274.0025 80158.2 5
286.0166 60095.7 3
303.9835 127340.6 7
304.9671 2289435 142
321.9936 7728196.2 482
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