ACCESSION: MSBNK-Eawag-EQ313451
RECORD_TITLE: Chlorthalidone; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-000i-0609000000-faf1d2e7aeaeb67be716
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9707 NOS- 1 61.9706 1.64
  77.9655 NO2S- 1 77.9655 -0.68
  79.9811 H2NO2S- 1 79.9812 -1.04
  126.0114 C6H5ClN- 2 126.0116 -1.19
  146.0248 C8H4NO2- 2 146.0248 0.12
  153.9969 C6H4NO2S- 2 153.9968 0.37
  189.9736 C6H5ClNO2S- 2 189.9735 0.68
  233.9631 C7H5ClNO4S- 1 233.9633 -1.15
  256.0171 C14H7ClNO2- 1 256.0171 0.16
  283.0186 C14H7N2O3S- 1 283.0183 1.04
  284.0025 C14H6NO4S- 2 284.0023 0.66
  294 C13H9ClNO3S- 1 293.9997 1.07
  301.0284 C14H9N2O4S- 1 301.0289 -1.37
  301.9685 C14H5ClNO3S- 1 301.9684 0.38
  318.9947 C14H8ClN2O3S- 1 318.995 -0.7
  319.9792 C14H7ClNO4S- 1 319.979 0.81
  337.0055 C14H10ClN2O4S- 1 337.0055 -0.2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.9707 65504.5 2
  77.9655 114944.5 4
  79.9811 543778.3 19
  126.0114 154874.5 5
  146.0248 10408101.4 366
  153.9969 110207.7 3
  189.9736 13274376.7 466
  233.9631 70276.3 2
  256.0171 571535 20
  283.0186 358052.3 12
  284.0025 35274.1 1
  294 152611.4 5
  301.0284 387984.4 13
  301.9685 414898.9 14
  318.9947 4317761.3 151
  319.9792 535212.3 18
  337.0055 28405895.7 999
//