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MassBank Record: EQ313453

Chlorthalidone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ313453
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 NEGATIVE
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 5.4 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$SPLASH: splash10-002b-4910000000-73abcbf2a1d59168b6bf
PK$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
  63.9624 O2S- 1 63.9624 -0.45
  65.9984 C3NO- 1 65.9985 -1.47
  77.9655 NO2S- 1 77.9655 0.35
  79.9812 H2NO2S- 1 79.9812 0.21
  90.0349 C6H4N- 1 90.0349 0.08
  91.019 C6H3O- 2 91.0189 0.46
  97.9473 ClHNOS- 1 97.9473 0.25
  98.0072 C4H4NS- 1 98.007 1.8
  98.9313 ClO2S- 1 98.9313 0.49
  105.0221 C6H3NO- 2 105.022 1.22
  106.0298 C6H4NO- 2 106.0298 -0.16
  108.0217 C6H4O2- 2 108.0217 -0.17
  115.0303 C7H3N2- 1 115.0302 0.94
  120.0456 C7H6NO- 2 120.0455 1.35
  122.0249 C6H4NO2- 2 122.0248 0.8
  125.9878 C6H3ClO- 1 125.9878 0.39
  126.0116 C6H5ClN- 2 126.0116 0
  126.9957 C6H4ClO- 1 126.9956 0.58
  146.0248 C8H4NO2- 2 146.0248 0.19
  153.9969 C6H4NO2S- 2 153.9968 0.31
  164.0356 C5H9ClN2O2- 2 164.0358 -1
  166.066 C12H8N- 1 166.0662 -1.28
  173.9547 C6H3ClO2S- 1 173.9548 -0.44
  189.9736 C6H5ClNO2S- 2 189.9735 0.47
  191.0614 C13H7N2- 1 191.0615 -0.32
  192.0455 C13H6NO- 2 192.0455 -0.09
  193.0407 C12H5N2O- 1 193.0407 -0.19
  194.0611 C13H8NO- 1 194.0611 -0.14
  207.0566 C13H7N2O- 1 207.0564 0.84
  210.0563 C13H8NO2- 1 210.0561 1.28
  219.0563 C14H7N2O- 1 219.0564 -0.3
  220.0405 C14H6NO2- 2 220.0404 0.49
  222.0562 C14H8NO2- 1 222.0561 0.62
  228.0221 C13H7ClNO- 2 228.0222 -0.11
  230.0377 C13H9ClNO- 2 230.0378 -0.46
  235.0513 C14H7N2O2- 1 235.0513 -0.13
  237.0674 C14H9N2O2- 1 237.067 1.77
  255.0234 C13H7N2O2S- 1 255.0234 0.31
  255.0338 C14H8ClN2O- 1 255.0331 2.96
  256.0175 C14H7ClNO2- 1 256.0171 1.72
  258.0229 C13H8NO3S- 1 258.023 -0.65
  283.0182 C14H7N2O3S- 1 283.0183 -0.27
  301.9686 C14H5ClNO3S- 1 301.9684 0.64
  302.977 C14H6ClNO3S- 1 302.9762 2.57
  318.9948 C14H8ClN2O3S- 1 318.995 -0.55
  320.987 C14H8ClNO4S- 1 320.9868 0.51
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  57.9757 112298.6 6
  61.9706 1454292.6 81
  63.9624 325048.9 18
  65.9984 25700.3 1
  77.9655 1393268.5 77
  79.9812 9734362.4 544
  90.0349 731560 40
  91.019 411084 23
  97.9473 89602.7 5
  98.0072 28031.5 1
  98.9313 30332.5 1
  105.0221 106709.2 5
  106.0298 107123.1 5
  108.0217 307709.3 17
  115.0303 28678.8 1
  120.0456 115125.9 6
  122.0249 113706.4 6
  125.9878 286532.9 16
  126.0116 1069613.3 59
  126.9957 365216.5 20
  146.0248 17854644 999
  153.9969 1706914.8 95
  164.0356 25975.4 1
  166.066 76319.7 4
  173.9547 110006.4 6
  189.9736 3705150 207
  191.0614 59888.4 3
  192.0455 87515.6 4
  193.0407 26332.4 1
  194.0611 252529.7 14
  207.0566 125672.2 7
  210.0563 70727.3 3
  219.0563 951446 53
  220.0405 229310.5 12
  222.0562 26736.1 1
  228.0221 85640 4
  230.0377 21821.8 1
  235.0513 899625.8 50
  237.0674 20038.6 1
  255.0234 77342.1 4
  255.0338 59101.9 3
  256.0175 209339.7 11
  258.0229 171114.1 9
  283.0182 1107991.9 61
  301.9686 69023.2 3
  302.977 32876.2 1
  318.9948 98566.6 5
  320.987 18478.3 1
//

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