ACCESSION: MSBNK-Eawag-EQ313454
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 NEGATIVE
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 5.4 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: splash10-002b-7900000000-f7d1994811fe2a4e97a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 0.8
61.9706 NOS- 1 61.9706 -0.13
63.9624 O2S- 1 63.9624 -0.29
77.9655 NO2S- 1 77.9655 0.35
78.9733 HNO2S- 1 78.9733 -0.23
79.9812 H2NO2S- 1 79.9812 0.21
90.035 C6H4N- 1 90.0349 0.53
91.019 C6H3O- 1 91.0189 0.35
97.9474 ClHNOS- 1 97.9473 0.76
98.0069 C4H4NS- 1 98.007 -0.96
102.035 C7H4N- 1 102.0349 1.15
105.0221 C6H3NO- 2 105.022 0.64
106.0299 C6H4NO- 2 106.0298 0.21
108.0217 C6H4O2- 2 108.0217 -0.07
115.0303 C7H3N2- 1 115.0302 0.85
120.0454 C7H6NO- 2 120.0455 -0.48
122.0249 C6H4NO2- 2 122.0248 0.97
124.0404 C6H6NO2- 2 124.0404 -0.34
125.9879 C6H3ClO- 1 125.9878 0.55
126.0116 C6H5ClN- 2 126.0116 0.08
126.9957 C6H4ClO- 1 126.9956 0.43
135.9859 C6H2NOS- 1 135.9863 -2.34
146.0248 C8H4NO2- 2 146.0248 0.26
153.9969 C6H4NO2S- 2 153.9968 0.24
164.0357 C5H9ClN2O2- 2 164.0358 -0.69
166.066 C12H8N- 1 166.0662 -1.34
173.9548 C6H3ClO2S- 1 173.9548 0.08
189.9736 C6H5ClNO2S- 2 189.9735 0.58
190.0535 C13H6N2- 1 190.0536 -0.67
191.0619 C13H7N2- 1 191.0615 2.4
192.0457 C13H6NO- 2 192.0455 1.26
193.0414 C12H5N2O- 1 193.0407 3.33
194.0613 C13H8NO- 1 194.0611 0.84
207.0564 C13H7N2O- 1 207.0564 0.02
210.0556 C13H8NO2- 1 210.0561 -1.96
219.0563 C14H7N2O- 1 219.0564 -0.49
220.0403 C14H6NO2- 2 220.0404 -0.28
228.0224 C13H7ClNO- 1 228.0222 0.85
235.0514 C14H7N2O2- 1 235.0513 0.21
255.0233 C13H7N2O2S- 1 255.0234 -0.2
256.0174 C14H7ClNO2- 1 256.0171 1.33
258.0231 C13H8NO3S- 1 258.023 0.36
283.0181 C14H7N2O3S- 1 283.0183 -0.55
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
57.9757 83162 4
61.9706 2346298.5 131
63.9624 618296.4 34
77.9655 2167928.6 121
78.9733 55763.4 3
79.9812 11981375.7 670
90.035 1059776.9 59
91.019 446259.4 24
97.9474 18143 1
98.0069 28358.5 1
102.035 21624.3 1
105.0221 78403.4 4
106.0299 60405.4 3
108.0217 251980.5 14
115.0303 119151 6
120.0454 33718 1
122.0249 109571.9 6
124.0404 28322.7 1
125.9879 220740.9 12
126.0116 630348.1 35
126.9957 238165 13
135.9859 23865.7 1
146.0248 17840778.5 999
153.9969 1496654.9 83
164.0357 23000.3 1
166.066 66474.1 3
173.9548 121478 6
189.9736 1007637.3 56
190.0535 153225.6 8
191.0619 86464 4
192.0457 145996.6 8
193.0414 30097.3 1
194.0613 253696.4 14
207.0564 140905.9 7
210.0556 33186.2 1
219.0563 798859.7 44
220.0403 256888.5 14
228.0224 61331.2 3
235.0514 616176.3 34
255.0233 33936.3 1
256.0174 56935.6 3
258.0231 59464.8 3
283.0181 216731.1 12
//
