ACCESSION: MSBNK-Eawag-EQ325657
RECORD_TITLE: Chlorthiazide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-004i-2900000000-eca13dbca70054de3470
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.25
56.9804 C2HS- 1 56.9804 0.09
57.9757 CNS- 1 57.9757 0.11
60.0005 C5- 1 60.0005 -0.48
61.9707 NOS- 1 61.9706 0.84
63.0115 C4HN- 1 63.0114 0.67
63.9625 O2S- 1 63.9624 1.27
64.0067 C3N2- 1 64.0067 0.83
64.0193 C4H2N- 1 64.0193 0.74
65.0146 C3HN2- 1 65.0145 0.59
65.9985 C3NO- 1 65.9985 0.19
74.0037 C5N- 1 74.0036 1.05
76.0193 C5H2N- 1 76.0193 0.36
77.9656 NO2S- 1 77.9655 0.61
80.9804 C4HS- 1 80.9804 -0.3
81.9758 C3NS- 1 81.9757 0.81
86.0037 C6N- 1 86.0036 0.44
87.0114 C6HN- 1 87.0114 -0.2
88.0193 C6H2N- 1 88.0193 -0.03
89.0145 C5HN2- 1 89.0145 0.32
89.9985 C5NO- 1 89.9985 -0.08
91.0062 C5HNO- 1 91.0064 -1.45
101.9655 C2NO2S- 1 101.9655 -0.52
105.9757 C5NS- 1 105.9757 0.44
107.9913 C5H2NS- 1 107.9913 -0.03
108.9867 C4HN2S- 1 108.9866 0.89
113.0146 C7HN2- 1 113.0145 0.96
114.0224 C7H2N2- 1 114.0223 0.38
115.0303 C7H3N2- 1 115.0302 0.77
119.0252 C6H3N2O- 1 119.0251 1.12
120.009 C6H2NO2- 2 120.0091 -0.6
122.9882 C6H2ClN- 1 122.9881 0.69
129.0333 C7H3N3- 1 129.0332 0.11
130.0173 C7H2N2O- 2 130.0173 0.68
138.9833 C6H2ClNO- 1 138.983 1.8
148.9912 C7H2ClN2- 2 148.9912 -0.06
151.0069 C7H4ClN2- 1 151.0068 0.47
177.9843 C7H2N2O2S- 2 177.9842 0.24
178.9922 C7H3N2O2S- 1 178.9921 0.72
213.9609 C7H3ClN2O2S- 1 213.9609 -0.07
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0036 154593.8 13
56.9804 128115.7 11
57.9757 96938.4 8
60.0005 34535.4 3
61.9707 29943 2
63.0115 60263.3 5
63.9625 46516.3 4
64.0067 70887.2 6
64.0193 476974 42
65.0146 599278.4 53
65.9985 166140.9 14
74.0037 43074 3
76.0193 41629.2 3
77.9656 167081.7 14
80.9804 33343.1 2
81.9758 44769.4 3
86.0037 163728 14
87.0114 705428.7 62
88.0193 848937.4 75
89.0145 123103.3 10
89.9985 34025.5 3
91.0062 24676.8 2
101.9655 90507.7 8
105.9757 21200.8 1
107.9913 23523 2
108.9867 104420.3 9
113.0146 1987502.9 176
114.0224 486270.3 43
115.0303 3242726.5 287
119.0252 38118.5 3
120.009 12451.7 1
122.9882 94969.8 8
129.0333 30344.1 2
130.0173 56616.1 5
138.9833 38615 3
148.9912 282699 25
151.0069 86550.5 7
177.9843 211155.7 18
178.9922 11273633 999
213.9609 78251.8 6
//
