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MassBank Record: EQ313455

Chlorthalidone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

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

ACCESSION: EQ313455
RECORD_TITLE: Chlorthalidone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-004j-9600000000-fa803d15f1d75531f680
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.28
  61.9706 NOS- 1 61.9706 -0.13
  63.024 C5H3- 1 63.024 -0.38
  63.9624 O2S- 1 63.9624 0.02
  65.9986 C3NO- 1 65.9985 0.35
  75.0241 C6H3- 1 75.024 0.62
  77.9656 NO2S- 1 77.9655 0.48
  78.9734 HNO2S- 1 78.9733 1.29
  79.9812 H2NO2S- 1 79.9812 0.21
  89.027 C6H3N- 1 89.0271 -1.55
  90.035 C6H4N- 1 90.0349 0.41
  91.019 C6H3O- 1 91.0189 0.13
  92.0143 C5H2NO- 2 92.0142 1.23
  102.0349 C7H4N- 1 102.0349 -0.22
  105.0219 C6H3NO- 1 105.022 -0.78
  106.0299 C6H4NO- 2 106.0298 0.87
  108.0217 C6H4O2- 2 108.0217 -0.07
  115.0303 C7H3N2- 2 115.0302 1.12
  120.0455 C7H6NO- 2 120.0455 -0.23
  125.9878 C6H3ClO- 1 125.9878 -0.17
  126.0116 C6H5ClN- 2 126.0116 0.23
  126.9958 C6H4ClO- 1 126.9956 1.21
  135.9862 C6H2NOS- 2 135.9863 -0.8
  146.0248 C8H4NO2- 2 146.0248 0.33
  153.9969 C6H4NO2S- 2 153.9968 0.31
  164.0511 C12H6N- 1 164.0506 3.21
  166.0664 C12H8N- 1 166.0662 1.25
  173.9545 C6H3ClO2S- 1 173.9548 -1.48
  189.9739 C6H5ClNO2S- 2 189.9735 2.26
  190.054 C13H6N2- 1 190.0536 1.91
  191.0616 C13H7N2- 1 191.0615 0.93
  192.0454 C13H6NO- 2 192.0455 -0.3
  193.0407 C12H5N2O- 1 193.0407 -0.4
  194.0612 C13H8NO- 1 194.0611 0.37
  207.0566 C13H7N2O- 1 207.0564 1.22
  219.0564 C14H7N2O- 1 219.0564 0.24
  220.0406 C14H6NO2- 2 220.0404 0.9
  235.0512 C14H7N2O2- 1 235.0513 -0.47
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.9757 107179.6 9
  61.9706 4170789.8 354
  63.024 14914.3 1
  63.9624 1280549.3 108
  65.9986 28536 2
  75.0241 27451.2 2
  77.9656 3017398.9 256
  78.9734 62380.1 5
  79.9812 11215900.3 952
  89.027 17893.6 1
  90.035 1041651.9 88
  91.019 385265.7 32
  92.0143 20497.3 1
  102.0349 25606.4 2
  105.0219 99116.6 8
  106.0299 32124.7 2
  108.0217 119462.3 10
  115.0303 365390.4 31
  120.0455 25965.8 2
  125.9878 99860.1 8
  126.0116 196931.7 16
  126.9958 100654.5 8
  135.9862 13562.3 1
  146.0248 11762111.4 999
  153.9969 819262.5 69
  164.0511 17581.5 1
  166.0664 71437.6 6
  173.9545 26433.9 2
  189.9739 81432.8 6
  190.054 75630.8 6
  191.0616 117107.8 9
  192.0454 135257.5 11
  193.0407 17269.7 1
  194.0612 162132.5 13
  207.0566 27864.9 2
  219.0564 401551.1 34
  220.0406 265439.3 22
  235.0512 121188.6 10
//

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