ACCESSION: MSBNK-Eawag-EQ368652
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-03di-1729000000-15aecb441ef4febfe526
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0032 C3HO- 1 53.0033 -1.29
61.9706 NOS- 1 61.9706 -0.13
63.9624 O2S- 1 63.9624 -0.45
65.9985 C3NO- 1 65.9985 -0.87
68.0142 C3H2NO- 1 68.0142 -0.11
77.0033 C5HO- 1 77.0033 0.28
77.9655 NO2S- 1 77.9655 -0.93
78.9733 HNO2S- 1 78.9733 -0.99
79.9812 H2NO2S- 1 79.9812 -0.16
81.0219 C4H3NO- 1 81.022 -1.14
92.0141 C5H2NO- 1 92.0142 -0.62
92.9981 C5HO2- 1 92.9982 -0.78
93.0219 C5H3NO- 1 93.022 -0.88
93.9603 NO3S- 1 93.9604 -1.36
98.9313 ClO2S- 1 98.9313 -0.22
103.9904 C6O2- 2 103.9904 0.41
105.022 C6H3NO- 1 105.022 -0.59
106.0059 C6H2O2- 1 106.006 -0.73
109.0169 C5H3NO2- 1 109.0169 -0.71
112.9799 C5H2ClO- 1 112.98 -0.23
113.9422 ClHNO2S- 1 113.9422 -0.18
114.95 ClH2NO2S- 1 114.95 -0.31
120.0092 C6H2NO2- 2 120.0091 0.73
120.9931 C6HO3- 2 120.9931 -0.14
125.0037 C6H4ClN- 2 125.0038 -0.68
126.0115 C6H5ClN- 2 126.0116 -0.48
130.066 C9H8N- 2 130.0662 -1.71
131.0249 C7H3N2O- 1 131.0251 -1.57
132.0329 C7H4N2O- 2 132.0329 -0.31
134.0247 C7H4NO2- 2 134.0248 -0.69
141.9826 C6H3ClO2- 1 141.9827 -0.81
148.0278 C7H4N2O2- 2 148.0278 0.09
151.0069 C7H4ClN2- 3 151.0068 0.47
152.989 C6H3NO2S- 2 152.989 0.01
153.9969 C6H4NO2S- 2 153.9968 0.44
167.0017 C7H4ClN2O- 2 167.0018 -0.32
168.0095 C7H5ClN2O- 2 168.0096 -0.23
169.0173 C7H6ClN2O- 2 169.0174 -0.38
171.0563 C10H7N2O- 2 171.0564 -0.74
173.0719 C10H9N2O- 2 173.072 -0.9
178.9917 C7H3N2O2S- 2 178.9921 -2.13
188.9657 C9HO3S- 2 188.9652 2.65
189.9735 C6H5ClNO2S- 2 189.9735 -0.27
194.9867 C7H3N2O3S- 2 194.987 -1.32
195.9947 C7H4N2O3S- 3 195.9948 -0.52
197.0026 C7H5N2O3S- 3 197.0026 -0.44
204.9605 C6H4ClNO3S- 1 204.9606 -0.44
214.9688 C7H4ClN2O2S- 3 214.9687 0.05
215.9527 C7H3ClNO3S- 1 215.9528 -0.35
230.9634 C7H4ClN2O3S- 2 230.9637 -1.19
231.9714 C7H5ClN2O3S- 2 231.9715 -0.51
232.9793 C7H6ClN2O3S- 3 232.9793 -0.19
280.1097 C16H14N3O2- 1 280.1092 2
300.0908 C16H15ClN3O- 1 300.0909 -0.54
328.076 C16H14N3O3S- 1 328.0761 -0.51
364.0528 C16H15ClN3O3S- 1 364.0528 -0.12
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0032 111213.2 1
61.9706 230654.2 3
63.9624 1388090.2 23
65.9985 99493.1 1
68.0142 299039.2 5
77.0033 409533.1 7
77.9655 1733427.4 29
78.9733 1706741 29
79.9812 2127971.5 36
81.0219 177481.1 3
92.0141 509750.4 8
92.9981 118684.5 2
93.0219 217542.8 3
93.9603 93174.3 1
98.9313 205282 3
103.9904 131887.9 2
105.022 980782.1 16
106.0059 814221.9 13
109.0169 81948 1
112.9799 76588.1 1
113.9422 97895.1 1
114.95 70550.4 1
120.0092 95552.5 1
120.9931 772529.5 13
125.0037 72581.3 1
126.0115 1131830.6 19
130.066 113497.2 1
131.0249 90850 1
132.0329 9779101 167
134.0247 162658.4 2
141.9826 618276.6 10
148.0278 2056760.5 35
151.0069 111534.2 1
152.989 1114981.8 19
153.9969 158916.3 2
167.0017 1174587.1 20
168.0095 1932187.4 33
169.0173 1604509.8 27
171.0563 102589.8 1
173.0719 846713.9 14
178.9917 129489.9 2
188.9657 20868344 357
189.9735 4873789 83
194.9867 261084.1 4
195.9947 1741948.4 29
197.0026 591173.4 10
204.9605 464908.2 7
214.9688 2086032.1 35
215.9527 7019738 120
230.9634 551730.3 9
231.9714 255859.5 4
232.9793 7795611.5 133
280.1097 135911 2
300.0908 343664.2 5
328.076 746612 12
364.0528 58336540 999
//
