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MassBank Record: EQ313456

Chlorthalidone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-

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

ACCESSION: EQ313456
RECORD_TITLE: Chlorthalidone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-01ta-9300000000-f8f2617e8f0094998274
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.11
  61.9706 NOS- 1 61.9706 0.03
  63.0241 C5H3- 1 63.024 0.74
  63.9624 O2S- 1 63.9624 -0.14
  75.024 C6H3- 1 75.024 0.08
  77.9656 NO2S- 1 77.9655 0.48
  78.9734 HNO2S- 1 78.9733 0.66
  79.9812 H2NO2S- 1 79.9812 0.21
  89.0272 C6H3N- 1 89.0271 0.59
  90.035 C6H4N- 1 90.0349 0.41
  91.019 C6H3O- 2 91.0189 0.46
  102.0349 C7H4N- 1 102.0349 -0.03
  105.0221 C6H3NO- 2 105.022 0.45
  106.03 C6H4NO- 2 106.0298 1.82
  108.0218 C6H4O2- 2 108.0217 1.04
  115.0303 C7H3N2- 1 115.0302 0.94
  122.025 C6H4NO2- 2 122.0248 1.87
  125.9879 C6H3ClO- 1 125.9878 0.79
  126.0118 C6H5ClN- 1 126.0116 1.82
  126.9958 C6H4ClO- 1 126.9956 1.45
  146.0248 C8H4NO2- 2 146.0248 0.26
  153.9969 C6H4NO2S- 2 153.9968 0.24
  164.051 C12H6N- 1 164.0506 2.48
  166.0659 C12H8N- 1 166.0662 -2.12
  190.0539 C13H6N2- 1 190.0536 1.07
  191.0614 C13H7N2- 1 191.0615 -0.53
  192.0455 C13H6NO- 2 192.0455 0.17
  194.0612 C13H8NO- 1 194.0611 0.53
  219.0563 C14H7N2O- 1 219.0564 -0.49
  220.0404 C14H6NO2- 2 220.0404 -0.15
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.9757 67850.4 7
  61.9706 6461911.7 732
  63.0241 22730.3 2
  63.9624 2383218.2 270
  75.024 61782.6 7
  77.9656 3976607.2 451
  78.9734 105498.5 11
  79.9812 8807351.6 999
  89.0272 96167.1 10
  90.035 722236.5 81
  91.019 256404.3 29
  102.0349 19516.2 2
  105.0221 71372.3 8
  106.03 14239.4 1
  108.0218 64052.5 7
  115.0303 527034.6 59
  122.025 21291.6 2
  125.9879 19009.5 2
  126.0118 31892.5 3
  126.9958 34481.2 3
  146.0248 6562060.1 744
  153.9969 386112.8 43
  164.051 18642.3 2
  166.0659 20586.4 2
  190.0539 86382.3 9
  191.0614 60564.3 6
  192.0455 82124.1 9
  194.0612 90605.8 10
  219.0563 84993 9
  220.0404 264171.4 29
//

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