ACCESSION: MSBNK-Eawag-EQ313402
RECORD_TITLE: Chlorthalidone; LC-ESI-QFT; MS2; CE: 30; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.9937
MS$FOCUSED_ION: PRECURSOR_M/Z 339.0201
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$SPLASH: splash10-00di-0029000000-bbee59ce6cba3ba80a24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.98 H2NO2S+ 1 79.9801 -0.45
  148.0394 C8H6NO2+ 2 148.0393 0.98
  152.0619 C12H8+ 2 152.0621 -1
  185.0155 C12H6Cl+ 2 185.0153 1.17
  222.0548 C14H8NO2+ 2 222.055 -0.88
  223.0626 C14H9NO2+ 2 223.0628 -0.76
  231.0206 C13H8ClO2+ 2 231.0207 -0.41
  241.0052 C14H6ClO2+ 2 241.0051 0.61
  241.016 C13H6ClN2O+ 2 241.0163 -1.36
  242.0116 C6H11ClN2O4S+ 1 242.0123 -2.71
  243.0209 C14H8ClO2+ 2 243.0207 0.56
  258.0315 C14H9ClNO2+ 1 258.0316 -0.44
  259.0158 C14H8ClO3+ 1 259.0156 0.59
  269.0113 C14H6ClN2O2+ 1 269.0112 0.11
  286.0167 C14H8NO4S+ 2 286.0169 -0.72
  303.9831 C14H7ClNO3S+ 1 303.983 0.37
  304.9671 C14H6ClO4S+ 1 304.967 0.38
  321.9936 C14H9ClNO4S+ 1 321.9935 0.12
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.98 272296.9 5
  148.0394 68882.4 1
  152.0619 53130.6 1
  185.0155 83581.3 1
  222.0548 70202.9 1
  223.0626 165235 3
  231.0206 240506.4 4
  241.0052 3955220.4 79
  241.016 229798.1 4
  242.0116 145766.3 2
  243.0209 5299861.2 106
  258.0315 326533.6 6
  259.0158 1893033.5 37
  269.0113 112740.6 2
  286.0167 50486.2 1
  303.9831 58792.7 1
  304.9671 2454448.2 49
  321.9936 49895388.9 999
//