ACCESSION: MSBNK-Eawag-EQ313452
RECORD_TITLE: Chlorthalidone; LC-ESI-QFT; MS2; CE: 30; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 337.0058
MS$FOCUSED_ION: PRECURSOR_M/Z 337.0055
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: splash10-000b-1910000000-e0b8fe4609e6388b1ffd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.23
61.9706 NOS- 1 61.9706 0.03
63.9625 O2S- 1 63.9624 0.17
77.9655 NO2S- 1 77.9655 -0.68
79.9812 H2NO2S- 1 79.9812 0.09
90.0349 C6H4N- 1 90.0349 -0.14
91.019 C6H3O- 2 91.0189 0.57
97.9473 ClHNOS- 1 97.9473 -0.06
98.9313 ClO2S- 1 98.9313 0.19
105.022 C6H3NO- 2 105.022 -0.02
106.0298 C6H4NO- 1 106.0298 -0.82
108.0216 C6H4O2- 2 108.0217 -0.26
120.0454 C7H6NO- 2 120.0455 -0.39
122.0248 C6H4NO2- 2 122.0248 0.31
125.9879 C6H3ClO- 1 125.9878 0.55
126.0116 C6H5ClN- 2 126.0116 0.08
126.9956 C6H4ClO- 1 126.9956 -0.05
146.0248 C8H4NO2- 2 146.0248 -0.01
153.9968 C6H4NO2S- 2 153.9968 -0.02
164.0353 C8H6NO3- 2 164.0353 -0.22
173.9547 C6H3ClO2S- 1 173.9548 -0.61
189.9736 C6H5ClNO2S- 2 189.9735 0.68
191.0617 C13H7N2- 1 191.0615 1.4
194.0612 C13H8NO- 1 194.0611 0.22
210.056 C13H8NO2- 1 210.0561 -0.15
219.0564 C14H7N2O- 1 219.0564 0.06
222.0561 C14H8NO2- 1 222.0561 0.4
228.0222 C13H7ClNO- 1 228.0222 0.2
230.0377 C13H9ClNO- 2 230.0378 -0.28
233.9634 C7H5ClNO4S- 1 233.9633 0.3
235.0512 C14H7N2O2- 1 235.0513 -0.34
237.0666 C14H9N2O2- 1 237.067 -1.52
255.0334 C14H8ClN2O- 1 255.0331 1.24
256.0172 C14H7ClNO2- 1 256.0171 0.67
258.022 C13H8NO3S- 1 258.023 -3.91
283.0181 C14H7N2O3S- 1 283.0183 -0.69
284.002 C14H6NO4S- 2 284.0023 -1.1
294 C13H9ClNO3S- 1 293.9997 0.9
301.0287 C14H9N2O4S- 1 301.0289 -0.47
301.9683 C14H5ClNO3S- 1 301.9684 -0.25
302.9768 C14H6ClNO3S- 1 302.9762 1.72
318.9947 C14H8ClN2O3S- 1 318.995 -0.89
319.9787 C14H7ClNO4S- 1 319.979 -0.94
320.9866 C14H8ClNO4S- 1 320.9868 -0.79
337.0054 C14H10ClN2O4S- 1 337.0055 -0.47
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
57.9757 109298.7 5
61.9706 352309.4 16
63.9625 98195.5 4
77.9655 444440.6 21
79.9812 3683517.6 177
90.0349 234792.6 11
91.019 116672.8 5
97.9473 109503.4 5
98.9313 59728.3 2
105.022 34007 1
106.0298 27399.7 1
108.0216 240078.4 11
120.0454 110359.9 5
122.0248 61107.6 2
125.9879 224329.6 10
126.0116 969400.8 46
126.9956 391927.2 18
146.0248 20724192.6 999
153.9968 1115559.6 53
164.0353 32412.7 1
173.9547 82007.5 3
189.9736 18943098.2 913
191.0617 22684.7 1
194.0612 89023.4 4
210.056 31958 1
219.0564 390733.6 18
222.0561 22711.6 1
228.0222 32797.3 1
230.0377 73551 3
233.9634 123871.4 5
235.0512 262691.4 12
237.0666 24435.2 1
255.0334 252984.5 12
256.0172 574761.3 27
258.022 209772.5 10
283.0181 3043857.4 146
284.002 56489.1 2
294 180796.8 8
301.0287 299103 14
301.9683 368480.5 17
302.9768 32589.4 1
318.9947 2433195 117
319.9787 58992.9 2
320.9866 172184.3 8
337.0054 686059.2 33
//
