ACCESSION: MSBNK-Eawag-EQ313406
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 POSITIVE
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 5.6 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$SPLASH: splash10-0udi-1910000000-27cef04d1420bbc9441e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9852 H2NOS+ 1 63.9852 0.3
  75.0227 C6H3+ 1 75.0229 -2.89
  77.0385 C6H5+ 1 77.0386 -1.12
  79.9801 H2NO2S+ 1 79.9801 0.18
  95.0491 C6H7O+ 1 95.0491 0.09
  98.9996 C5H4Cl+ 1 98.9996 0.06
  99.0226 H7N2O2S+ 2 99.0223 3.18
  105.0335 C7H5O+ 2 105.0335 0.37
  105.0448 C6H5N2+ 1 105.0447 0.34
  115.0543 C9H7+ 1 115.0542 0.72
  119.0127 C7H3O2+ 2 119.0128 -0.22
  120.0444 C7H6NO+ 2 120.0444 0.16
  125.0386 C10H5+ 1 125.0386 -0.13
  126.0463 C10H6+ 2 126.0464 -0.81
  127.0543 C10H7+ 1 127.0542 0.42
  129.0102 C6H6ClO+ 1 129.0102 -0.15
  130.0288 C8H4NO+ 3 130.0287 0.46
  138.9946 C7H4ClO+ 1 138.9945 0.37
  139.0542 C11H7+ 2 139.0542 0.02
  140.0496 C10H6N+ 2 140.0495 1.1
  140.062 C11H8+ 2 140.0621 -0.15
  143.0491 C10H7O+ 3 143.0491 -0.22
  144.0082 C8H2NO2+ 2 144.008 1.08
  144.0572 C10H8O+ 2 144.057 1.28
  145.0649 C10H9O+ 2 145.0648 0.96
  148.0394 C8H6NO2+ 2 148.0393 0.37
  149.0387 C12H5+ 2 149.0386 0.56
  150.0465 C12H6+ 2 150.0464 0.66
  151.0543 C12H7+ 2 151.0542 0.35
  152.0621 C12H8+ 2 152.0621 0.25
  152.9738 C7H2ClO2+ 1 152.9738 0.11
  153.0334 C11H5O+ 3 153.0335 -0.4
  154.0054 C7H5ClNO+ 2 154.0054 0.14
  154.0415 C11H6O+ 2 154.0413 1.26
  154.0653 C11H8N+ 1 154.0651 0.94
  154.9894 C7H4ClO2+ 1 154.9894 0.04
  155.0493 C11H7O+ 2 155.0491 1.22
  155.0603 C10H7N2+ 1 155.0604 -0.29
  161.0153 C10H6Cl+ 2 161.0153 0.16
  166.0652 C12H8N+ 1 166.0651 0.39
  167.0492 C12H7O+ 3 167.0491 0.35
  167.073 C12H9N+ 1 167.073 0.12
  168.057 C12H8O+ 3 168.057 0.32
  169.0648 C12H9O+ 2 169.0648 0.17
  175.0309 C11H8Cl+ 2 175.0309 -0.02
  177.0573 C13H7N+ 1 177.0573 0.22
  179.0258 C10H8ClO+ 2 179.0258 0.01
  179.0492 C13H7O+ 3 179.0491 0.44
  179.0605 C12H7N2+ 1 179.0604 0.76
  179.9844 C11O3+ 2 179.9842 1.3
  180.057 C13H8O+ 3 180.057 0.3
  181.0284 C12H5O2+ 3 181.0284 -0.03
  182.0361 C12H6O2+ 3 182.0362 -0.83
  185.0154 C12H6Cl+ 2 185.0153 0.73
  186.0231 C12H7Cl+ 2 186.0231 0.38
  187.0312 C12H8Cl+ 1 187.0309 1.53
  189.0103 C11H6ClO+ 2 189.0102 0.64
  189.0215 C10H6ClN2+ 4 189.0214 0.31
  194.0602 C13H8NO+ 2 194.06 0.77
  195.0442 C13H7O2+ 3 195.0441 0.74
  195.0679 C13H9NO+ 2 195.0679 0.38
  196.052 C13H8O2+ 3 196.0519 0.35
  197.0597 C13H9O2+ 2 197.0597 0.17
  201.0101 C12H6ClO+ 2 201.0102 -0.19
  202.0182 C12H7ClO+ 2 202.018 0.87
  203.0258 C12H8ClO+ 2 203.0258 -0.09
  205.0291 C11H8ClNO+ 2 205.0289 0.81
  207.0444 C11H10ClNO+ 3 207.0445 -0.93
  207.0554 C13H7N2O+ 1 207.0553 0.58
  213.0104 C13H6ClO+ 2 213.0102 1.18
  214.018 C13H7ClO+ 2 214.018 0.12
  215.0259 C13H8ClO+ 2 215.0258 0.61
  217.0052 C12H6ClO2+ 2 217.0051 0.72
  217.9672 C7H5ClNO3S+ 2 217.9673 -0.45
  218.0134 C12H7ClO2+ 2 218.0129 2.25
  223.0396 C11H10ClNO2+ 2 223.0395 0.46
  223.0628 C14H9NO2+ 2 223.0628 0.31
  224.047 C14H8O3+ 2 224.0468 1
  231.0208 C13H8ClO2+ 2 231.0207 0.42
  241.016 C13H6ClN2O+ 2 241.0163 -1.19
  242.0131 C6H11ClN2O4S+ 2 242.0123 3.4
  243.021 C14H8ClO2+ 2 243.0207 0.97
  259.0159 C14H8ClO3+ 1 259.0156 0.78
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  63.9852 292231.4 29
  75.0227 21261.8 2
  77.0385 100013.5 10
  79.9801 5233702.6 532
  95.0491 356305.2 36
  98.9996 57965.8 5
  99.0226 11279.7 1
  105.0335 900298.1 91
  105.0448 124675.4 12
  115.0543 82328.4 8
  119.0127 100097.4 10
  120.0444 44185.2 4
  125.0386 57394.9 5
  126.0463 193345 19
  127.0543 284448.5 28
  129.0102 44030.6 4
  130.0288 409087.8 41
  138.9946 541662.9 55
  139.0058 112755.9745 11
  139.0542 2242894.2 228
  140.0496 156027.9 15
  140.062 310636.5 31
  143.0491 14475.4 1
  144.0082 165225.2 16
  144.0572 21854.3 2
  145.0649 238234 24
  148.0394 281070.5 28
  149.0387 334324.2 34
  150.0465 9811232.1 999
  151.0543 1614639.5 164
  152.0621 7934256.1 807
  152.9738 50149.6 5
  153.0334 216075 22
  154.0054 104534.8 10
  154.0415 30377.7 3
  154.0653 22908.7 2
  154.9894 196583.2 20
  155.0493 237400.3 24
  155.0603 327150.8 33
  161.0153 588854.6 59
  166.0652 318408.1 32
  167.0492 537627.5 54
  167.073 745634.9 75
  168.057 1360101.7 138
  169.0648 1326108.7 135
  175.0309 174982.6 17
  177.0573 378636.6 38
  179.0258 178341.9 18
  179.0492 824585.3 83
  179.0605 308261.8 31
  179.9844 12195.1 1
  180.057 242551.5 24
  181.0284 75674 7
  182.0361 105019.9 10
  185.0154 3059988 311
  186.0231 4064080.1 413
  187.0312 58875.9 5
  189.0103 515234.4 52
  189.0215 508053.3 51
  194.0602 122659 12
  195.0442 536493.9 54
  195.0679 519657.7 52
  196.052 404577.5 41
  197.0597 193716.9 19
  201.0101 24526.8 2
  202.0182 50307.6 5
  203.0258 3695462.3 376
  205.0291 15295 1
  207.0444 525741.1 53
  207.0554 100153.3 10
  213.0104 305345.4 31
  213.0215 1611916.732 164
  214.018 1053004 107
  215.0259 54891.7 5
  217.0052 16074.3 1
  217.9672 18165.1 1
  218.0134 20047.7 2
  222.0553 212807.8233 21
  223.0396 76090.1 7
  223.0628 318691.3 32
  224.047 40386.4 4
  231.0208 347654.4 35
  241.0063 111734.7912 11
  241.016 102255.2 10
  242.0131 70138.5 7
  243.021 818720.9 83
  259.0159 76788.8 7
//