ACCESSION: MSBNK-Eawag-EQ325659
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0i09-9100000000-491baf01fc6ef9ca39e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.25
  56.9805 C2HS- 1 56.9804 0.45
  57.9757 CNS- 1 57.9757 0.8
  60.0006 C5- 1 60.0005 0.86
  61.0084 C5H- 1 61.0084 1.09
  61.9707 NOS- 1 61.9706 1.48
  62.0037 C4N- 1 62.0036 0.44
  63.0114 C4HN- 1 63.0114 -0.44
  63.9625 O2S- 1 63.9624 0.8
  64.0067 C3N2- 1 64.0067 0.83
  64.0193 C4H2N- 1 64.0193 0.74
  65.0146 C3HN2- 1 65.0145 0.9
  65.9986 C3NO- 1 65.9985 0.65
  71.9676 C2OS- 1 71.9675 0.78
  73.0084 C6H- 1 73.0084 0.64
  74.0037 C5N- 1 74.0036 1.45
  76.0194 C5H2N- 1 76.0193 1.68
  77.0035 C5HO- 2 77.0033 2.36
  77.9655 NO2S- 1 77.9655 -0.29
  80.9804 C4HS- 1 80.9804 -0.3
  81.9759 C3NS- 1 81.9757 2.52
  86.0037 C6N- 1 86.0036 0.55
  87.0114 C6HN- 1 87.0114 0.03
  88.0067 C5N2- 1 88.0067 0.15
  88.0193 C6H2N- 1 88.0193 0.31
  89.0145 C5HN2- 1 89.0145 0.32
  101.9656 C2NO2S- 1 101.9655 0.46
  105.9758 C5NS- 1 105.9757 1.48
  107.9909 C5H2NS- 1 107.9913 -4.48
  108.9865 C4HN2S- 1 108.9866 -1.03
  112.0069 C7N2- 1 112.0067 1.46
  113.0146 C7HN2- 1 113.0145 0.69
  114.0222 C7H2N2- 1 114.0223 -1.46
  115.0303 C7H3N2- 1 115.0302 0.85
  178.9923 C7H3N2O2S- 1 178.9921 0.99
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.0036 599337 759
  56.9805 97616 123
  57.9757 73574.1 93
  60.0006 140959.9 178
  61.0084 46647.1 59
  61.9707 94814.6 120
  62.0037 68000.5 86
  63.0114 24214.6 30
  63.9625 83917.4 106
  64.0067 144673.5 183
  64.0193 276754.2 350
  65.0146 788473.1 999
  65.9986 80219 101
  71.9676 4505.5 5
  73.0084 22122.2 28
  74.0037 102759.6 130
  76.0194 7392.5 9
  77.0035 10022.6 12
  77.9655 52523.2 66
  80.9804 18322.6 23
  81.9759 15853.9 20
  86.0037 277688.1 351
  87.0114 253916.4 321
  88.0067 86298.9 109
  88.0193 321771.9 407
  89.0145 163148.4 206
  101.9656 35066 44
  105.9758 10831.2 13
  107.9909 5022.8 6
  108.9865 5334.2 6
  112.0069 50423.4 63
  113.0146 218183.3 276
  114.0222 39311.7 49
  115.0303 357103.8 452
  178.9923 58343 73
//