ACCESSION: MSBNK-Eawag-EQ368654
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3686
CH$NAME: Indapamide
CH$NAME: 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H16ClN3O3S
CH$EXACT_MASS: 365.06009
CH$SMILES: CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
CH$IUPAC: InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
CH$LINK: CAS
26807-65-8
CH$LINK: CHEBI
5893
CH$LINK: PUBCHEM
CID:3702
CH$LINK: INCHIKEY
NDDAHWYSQHTHNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3574
CH$LINK: COMPTOX
DTXSID7044633
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 364.0524
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0528
MS$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: splash10-004r-6900000000-f819fedd1ac654d46dd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 1 53.0033 -0.72
57.9756 CNS- 1 57.9757 -1.1
61.9706 NOS- 1 61.9706 0.03
63.9624 O2S- 1 63.9624 0.02
64.0193 C4H2N- 1 64.0193 -0.2
65.0034 C4HO- 1 65.0033 1.1
65.0271 C4H3N- 1 65.0271 -0.27
65.9985 C3NO- 1 65.9985 0.04
66.0111 C4H2O- 1 66.0111 -0.2
68.0142 C3H2NO- 1 68.0142 0.48
68.9983 C3HO2- 1 68.9982 1.7
76.0193 C5H2N- 1 76.0193 -0.17
77.0033 C5HO- 1 77.0033 0.8
77.9655 NO2S- 1 77.9655 -0.04
78.9733 HNO2S- 1 78.9733 -0.1
79.9812 H2NO2S- 1 79.9812 0.09
80.9651 HO3S- 1 80.9652 -0.48
81.022 C4H3NO- 1 81.022 0.47
88.0192 C6H2N- 1 88.0193 -0.26
89.0271 C6H3N- 1 89.0271 -0.2
90.0349 C6H4N- 1 90.0349 -0.36
91.0301 C5H3N2- 1 91.0302 -0.46
92.0142 C5H2NO- 1 92.0142 -0.08
92.9982 C5HO2- 1 92.9982 -0.35
93.022 C5H3NO- 1 93.022 -0.45
93.9604 NO3S- 1 93.9604 -0.4
94.006 C5H2O2- 1 94.006 -0.3
94.0299 C5H4NO- 2 94.0298 0.56
95.0138 C5H3O2- 1 95.0139 -0.14
98.9313 ClO2S- 1 98.9313 -0.12
103.0301 C6H3N2- 1 103.0302 -0.89
103.9904 C6O2- 2 103.9904 0.6
105.022 C6H3NO- 2 105.022 -0.31
106.006 C6H2O2- 1 106.006 -0.55
107.9913 C5H2NS- 1 107.9913 -0.22
108.0218 C6H4O2- 2 108.0217 0.76
108.985 C6H2Cl- 1 108.9851 -0.65
109.0168 C5H3NO2- 1 109.0169 -1.16
112.98 C5H2ClO- 1 112.98 0.39
113.9422 ClHNO2S- 1 113.9422 -0.27
114.95 ClH2NO2S- 1 114.95 0.13
115.0302 C7H3N2- 1 115.0302 0.25
116.0506 C8H6N- 1 116.0506 0.49
117.0459 C7H5N2- 1 117.0458 0.67
120.0091 C6H2NO2- 2 120.0091 -0.27
120.0329 C6H4N2O- 2 120.0329 -0.01
120.9931 C6HO3- 2 120.9931 -0.06
121.0169 C6H3NO2- 2 121.0169 -0.06
122.001 C6H2O3- 2 122.0009 0.14
122.0248 C6H4NO2- 2 122.0248 0.07
123.9958 C6H3ClN- 2 123.996 -1.13
125.0037 C6H4ClN- 2 125.0038 -0.28
126.0116 C6H5ClN- 2 126.0116 -0.08
127.9909 C5H3ClNO- 2 127.9909 0.27
130.0662 C9H8N- 2 130.0662 -0.18
131.0251 C7H3N2O- 2 131.0251 -0.12
131.0614 C8H7N2- 1 131.0615 -0.55
132.0329 C7H4N2O- 2 132.0329 -0.31
132.0818 C9H10N- 2 132.0819 -0.4
133.0408 C7H5N2O- 2 133.0407 0.78
135.9958 C7H3ClN- 2 135.996 -0.74
140.9987 C6H4ClNO- 2 140.9987 0.07
141.9827 C6H3ClO2- 1 141.9827 -0.32
148.0279 C7H4N2O2- 2 148.0278 0.64
151.0069 C7H4ClN2- 3 151.0068 0.07
151.9908 C7H3ClNO- 2 151.9909 -0.3
152.9891 C6H3NO2S- 2 152.989 0.41
153.9969 C6H4NO2S- 2 153.9968 0.24
155.0042 C6H5NO2S- 1 155.0046 -2.76
157.0407 C9H5N2O- 2 157.0407 -0.04
167.0018 C7H4ClN2O- 2 167.0018 0.28
168.0099 C7H5ClN2O- 2 168.0096 2.03
168.9839 C6H3NO3S- 2 168.9839 0.22
169.0175 C7H6ClN2O- 2 169.0174 0.63
171.0566 C10H7N2O- 2 171.0564 1.19
173.0719 C10H9N2O- 2 173.072 -0.73
178.9921 C7H3N2O2S- 2 178.9921 0.05
188.9658 C9HO3S- 2 188.9652 3.08
189.9735 C6H5ClNO2S- 2 189.9735 0.1
197.0027 C7H5N2O3S- 3 197.0026 0.22
204.9605 C6H4ClNO3S- 1 204.9606 -0.44
214.9689 C7H4ClN2O2S- 3 214.9687 0.47
215.9527 C7H3ClNO3S- 1 215.9528 -0.44
232.9792 C7H6ClN2O3S- 3 232.9793 -0.62
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
53.0033 77272.5 4
57.9756 94623.1 5
61.9706 1533790.9 88
63.9624 2135188.8 123
64.0193 115596.3 6
65.0034 42584 2
65.0271 90146.3 5
65.9985 314191.2 18
66.0111 94446.1 5
68.0142 175038.8 10
68.9983 25010.1 1
76.0193 23702.5 1
77.0033 405299.1 23
77.9655 11199938 646
78.9733 5267295 304
79.9812 4091704.8 236
80.9651 43722.1 2
81.022 97592.6 5
88.0192 167467.5 9
89.0271 1316490.4 76
90.0349 623683.6 36
91.0301 407770.1 23
92.0142 770179.3 44
92.9982 124344.2 7
93.022 204336.4 11
93.9604 421101.4 24
94.006 95855.9 5
94.0299 21450.2 1
95.0138 40426.1 2
98.9313 247118 14
103.0301 75094.8 4
103.9904 114254 6
105.022 4940112 285
106.006 770569.2 44
107.9913 371045.8 21
108.0218 22729.4 1
108.985 20932.3 1
109.0168 46168.2 2
112.98 81887.8 4
113.9422 169464 9
114.95 69322 4
115.0302 439082 25
116.0506 537960.5 31
117.0459 45158.6 2
120.0091 285133.9 16
120.0329 1254236.1 72
120.9931 770749.3 44
121.0169 52069 3
122.001 67177.8 3
122.0248 43379.8 2
123.9958 216169.6 12
125.0037 1092513.6 63
126.0116 1655399.5 95
127.9909 47075.1 2
130.0662 403737.1 23
131.0251 1814776.2 104
131.0614 98216.4 5
132.0329 2625770.8 151
132.0818 395625.9 22
133.0408 53045.1 3
135.9958 19962.5 1
140.9987 205777 11
141.9827 563998.4 32
148.0279 813007.9 46
151.0069 1511754 87
151.9908 213548.4 12
152.9891 408687.2 23
153.9969 311290 17
155.0042 24809 1
157.0407 47990 2
167.0018 203371 11
168.0099 66878.9 3
168.9839 51409.8 2
169.0175 97713.7 5
171.0566 47185.2 2
173.0719 51838.8 2
178.9921 1645671.2 95
188.9658 17293460 999
189.9735 739671.2 42
197.0027 119570.7 6
204.9605 480339.5 27
214.9689 3022815 174
215.9527 166301.4 9
232.9792 112315.7 6
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