ACCESSION: MSBNK-Eawag-EQ325656
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 3256

CH$NAME: Chlorthiazide
CH$NAME: 6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆ClN₃O₄S₂
CH$EXACT_MASS: 294.94883
CH$SMILES: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=N2
CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
CH$LINK: CAS 58-94-6
CH$LINK: KEGG C07461
CH$LINK: PUBCHEM CID:2720
CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2619
CH$LINK: COMPTOX DTXSID0022800

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 293.9414
MS$FOCUSED_ION: PRECURSOR_M/Z 293.9415
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$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$SPLASH: splash10-004i-0920000000-3c4bb920bb8316022718
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  57.9757 CNS- 1 57.9757 0.28
  61.9706 NOS- 1 61.9706 -0.13
  63.0115 C4HN- 1 63.0114 0.67
  63.9624 O2S- 1 63.9624 -0.45
  64.0067 C3N2- 1 64.0067 0.37
  64.0193 C4H2N- 1 64.0193 0.9
  65.0145 C3HN2- 1 65.0145 -0.02
  65.9986 C3NO- 1 65.9985 0.5
  74.0037 C5N- 1 74.0036 0.64
  75.0114 C5HN- 1 75.0114 0.03
  77.9655 NO2S- 1 77.9655 0.35
  81.9757 C3NS- 1 81.9757 -0.29
  82.9835 C3HNS- 1 82.9835 0.26
  87.0114 C6HN- 1 87.0114 -0.32
  88.0193 C6H2N- 1 88.0193 0.42
  89.0144 C5HN2- 1 89.0145 -1.14
  89.9985 C5NO- 1 89.9985 -0.3
  90.0224 C5H2N2- 1 90.0223 0.26
  91.0063 C5HNO- 1 91.0064 -0.24
  91.0303 C5H3N2- 1 91.0302 1.19
  106.0173 C5H2N2O- 2 106.0173 0.37
  108.9866 C4HN2S- 1 108.9866 0.53
  113.0146 C7HN2- 1 113.0145 0.87
  114.0224 C7H2N2- 1 114.0223 0.38
  115.0302 C7H3N2- 1 115.0302 0.51
  117.0096 C6HN2O- 2 117.0094 1.74
  118.0174 C6H2N2O- 2 118.0173 0.92
  119.0013 C6HNO2- 2 119.0013 -0.06
  119.025 C6H3N2O- 1 119.0251 -0.3
  120.0092 C6H2NO2- 2 120.0091 0.73
  121.9945 C5H2N2S- 1 121.9944 0.84
  122.9882 C6H2ClN- 1 122.9881 0.77
  125.9989 C5H3ClN2- 1 125.999 -0.67
  126.9831 C5H2ClNO- 1 126.983 0.24
  129.0334 C7H3N3- 1 129.0332 0.96
  130.0172 C7H2N2O- 2 130.0173 -0.09
  134.0121 C6H2N2O2- 2 134.0122 -0.42
  138.9831 C6H2ClNO- 1 138.983 0.5
  142.9778 C5H2ClNO2- 1 142.978 -0.73
  146.036 C7H4N3O- 1 146.036 0.37
  147.02 C7H3N2O2- 1 147.02 0.06
  148.9912 C7H2ClN2- 2 148.9912 0.14
  149.9991 C7H3ClN2- 1 149.999 0.24
  151.0069 C7H4ClN2- 1 151.0068 0.47
  152.9864 C6H2ClN2O- 1 152.9861 2.2
  154.9782 C6H2ClNO2- 1 154.978 1.65
  162.9499 C4H2ClNO2S- 1 162.95 -0.59
  165.994 C7H3ClN2O- 1 165.9939 0.31
  177.9843 C7H2N2O2S- 2 177.9842 0.41
  178.9922 C7H3N2O2S- 1 178.9921 0.49
  181.9791 C6H2N2O3S- 2 181.9792 -0.39
  182.987 C6H3N2O3S- 1 182.987 -0.2
  192.995 C7H3N3O2S- 1 192.9951 -0.5
  201.9612 C6H3ClN2O2S- 1 201.9609 1.22
  210.9818 C7H3N2O4S- 1 210.9819 -0.29
  213.9611 C7H3ClN2O2S- 1 213.9609 0.77
  214.9689 C7H4ClN2O2S- 1 214.9687 0.51
  216.948 C6H2ClN2O3S- 1 216.948 -0.16
  229.956 C7H3ClN2O3S- 1 229.9558 0.61
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  50.0036 49797.2 2
  57.9757 62021.3 3
  61.9706 34941.8 1
  63.0115 115214.7 6
  63.9624 26683.6 1
  64.0067 108071.7 5
  64.0193 58361.8 3
  65.0145 135719.5 7
  65.9986 258297 14
  74.0037 27982.6 1
  75.0114 22635.9 1
  77.9655 235133.1 12
  81.9757 57856 3
  82.9835 29212.9 1
  87.0114 226830.4 12
  88.0193 92704 5
  89.0144 45079.8 2
  89.9985 117879.4 6
  90.0224 140201.4 7
  91.0063 82489.6 4
  91.0303 26487.6 1
  106.0173 23864.7 1
  108.9866 23279.2 1
  113.0146 1284513.5 69
  114.0224 1362862.1 74
  115.0302 1428946.4 77
  117.0096 29331.1 1
  118.0174 279084 15
  119.0013 162041 8
  119.025 198553.7 10
  120.0092 83568.8 4
  121.9945 69394.5 3
  122.9882 341395.1 18
  125.9989 33916.1 1
  126.9831 146027.3 7
  129.0334 117128.4 6
  130.0172 357134 19
  134.0121 33178.3 1
  138.9831 214305 11
  142.9778 25194.9 1
  146.036 44456.3 2
  147.02 38846.9 2
  148.9912 840024.1 45
  149.9991 223251 12
  151.0069 883193.5 48
  152.9864 41596 2
  154.9782 123516.1 6
  162.9499 43470.3 2
  165.994 45206.1 2
  177.9843 746577.6 40
  178.9922 18368146 999
  181.9791 141408 7
  182.987 314186.3 17
  192.995 92007 5
  201.9612 27799.7 1
  210.9818 49812.6 2
  213.9611 5620591 305
  214.9689 779395.6 42
  216.948 163338.8 8
  229.956 190424.8 10
//