ACCESSION: MSBNK-Eawag-EQ325658
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-02vr-9700000000-9261e1bf4e212aee7d84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  56.9804 C2HS- 1 56.9804 -0.08
  57.9757 CNS- 1 57.9757 0.11
  60.0006 C5- 1 60.0005 0.19
  61.0084 C5H- 1 61.0084 -0.22
  61.9706 NOS- 1 61.9706 0.67
  62.0036 C4N- 1 62.0036 -0.04
  63.0115 C4HN- 1 63.0114 0.51
  63.9625 O2S- 1 63.9624 0.33
  64.0067 C3N2- 1 64.0067 0.83
  64.0193 C4H2N- 1 64.0193 0.58
  65.0146 C3HN2- 1 65.0145 0.59
  65.9986 C3NO- 1 65.9985 0.8
  71.9676 C2OS- 1 71.9675 0.5
  73.0085 C6H- 1 73.0084 2.14
  74.0038 C5N- 1 74.0036 1.99
  76.0194 C5H2N- 1 76.0193 1.28
  77.0034 C5HO- 2 77.0033 1.71
  77.9655 NO2S- 1 77.9655 0.09
  80.9805 C4HS- 1 80.9804 0.07
  81.9758 C3NS- 1 81.9757 0.69
  86.0037 C6N- 1 86.0036 0.44
  87.0114 C6HN- 1 87.0114 0.03
  88.0068 C5N2- 1 88.0067 0.83
  88.0193 C6H2N- 1 88.0193 0.2
  89.0145 C5HN2- 1 89.0145 0.21
  89.9986 C5NO- 2 89.9985 1.25
  90.0222 C5H2N2- 1 90.0223 -1.41
  92.0143 C5H2NO- 2 92.0142 1.44
  101.9655 C2NO2S- 1 101.9655 0.17
  105.9757 C5NS- 1 105.9757 0.34
  108.9866 C4HN2S- 1 108.9866 -0.02
  112.0068 C7N2- 1 112.0067 0.74
  113.0146 C7HN2- 1 113.0145 0.87
  114.0224 C7H2N2- 1 114.0223 0.12
  115.0302 C7H3N2- 1 115.0302 0.68
  119.025 C6H3N2O- 1 119.0251 -0.3
  120.0091 C6H2NO2- 2 120.0091 0.07
  122.9882 C6H2ClN- 1 122.9881 0.2
  130.0171 C7H2N2O- 2 130.0173 -0.93
  148.9912 C7H2ClN2- 2 148.9912 0.07
  177.9841 C7H2N2O2S- 2 177.9842 -0.66
  178.9922 C7H3N2O2S- 1 178.9921 0.49
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  50.0036 377470.2 207
  56.9804 168183.4 92
  57.9757 121697.2 66
  60.0006 114744.1 62
  61.0084 43715.6 23
  61.9706 55338.7 30
  62.0036 41081.3 22
  63.0115 32110.8 17
  63.9625 66538 36
  64.0067 122199.6 67
  64.0193 595184.6 326
  65.0146 988587.2 542
  65.9986 100782.5 55
  71.9676 4504.3 2
  73.0085 19241.3 10
  74.0038 81230 44
  76.0194 32461.9 17
  77.0034 4700.1 2
  77.9655 102846.5 56
  80.9805 29231.4 16
  81.9758 60945.7 33
  86.0037 384879.9 211
  87.0114 551586.4 302
  88.0068 56119.8 30
  88.0193 930259.5 510
  89.0145 224831.6 123
  89.9986 8072.1 4
  90.0222 7801.8 4
  92.0143 10442.1 5
  101.9655 98970.5 54
  105.9757 16847.4 9
  108.9866 45465.3 24
  112.0068 56206.1 30
  113.0146 864700.8 474
  114.0224 117112.6 64
  115.0302 1819987.9 999
  119.025 7346 4
  120.0091 5652.5 3
  122.9882 5953.1 3
  130.0171 26207.7 14
  148.9912 25598.7 14
  177.9841 11157.5 6
  178.9922 1409088.6 773
//