ACCESSION: MSBNK-Eawag-EQ368655
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-004i-9300000000-164a2972880c967d2195
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.65
56.9804 C2HS- 1 56.9804 -0.43
57.9757 CNS- 1 57.9757 -0.75
61.9706 NOS- 1 61.9706 0.19
63.0115 C4HN- 1 63.0114 0.04
63.9625 O2S- 1 63.9624 0.17
64.0193 C4H2N- 1 64.0193 0.11
65.0033 C4HO- 1 65.0033 0.49
65.0271 C4H3N- 1 65.0271 0.34
65.9986 C3NO- 1 65.9985 0.35
66.0111 C4H2O- 1 66.0111 -0.35
68.0142 C3H2NO- 1 68.0142 0.63
68.9983 C3HO2- 1 68.9982 1.12
76.0192 C5H2N- 1 76.0193 -0.82
77.0033 C5HO- 1 77.0033 0.41
77.9655 NO2S- 1 77.9655 0.22
78.9734 HNO2S- 1 78.9733 0.15
79.9812 H2NO2S- 1 79.9812 0.21
80.9653 HO3S- 1 80.9652 1.01
81.9757 C3NS- 1 81.9757 -0.17
88.0193 C6H2N- 1 88.0193 -0.14
89.0271 C6H3N- 1 89.0271 0.14
90.0349 C6H4N- 1 90.0349 -0.03
91.0302 C5H3N2- 1 91.0302 -0.13
92.0142 C5H2NO- 1 92.0142 0.03
93.022 C5H3NO- 1 93.022 0.08
93.9604 NO3S- 1 93.9604 -0.19
98.9313 ClO2S- 1 98.9313 -0.02
103.0302 C6H3N2- 1 103.0302 0.37
103.9903 C6O2- 1 103.9904 -0.65
104.0143 C6H2NO- 2 104.0142 1.08
105.022 C6H3NO- 2 105.022 -0.31
106.0061 C6H2O2- 2 106.006 0.21
107.9913 C5H2NS- 1 107.9913 -0.03
108.9851 C6H2Cl- 1 108.9851 0.17
113.9422 ClHNO2S- 1 113.9422 0.08
115.0302 C7H3N2- 1 115.0302 0.16
116.0506 C8H6N- 1 116.0506 0.32
117.0457 C7H5N2- 1 117.0458 -0.7
119.0249 C6H3N2O- 1 119.0251 -1.4
120.0091 C6H2NO2- 2 120.0091 -0.1
120.0329 C6H4N2O- 2 120.0329 0.16
120.993 C6HO3- 2 120.9931 -0.56
122.0248 C6H4NO2- 2 122.0248 0.56
123.9959 C6H3ClN- 2 123.996 -0.16
125.0037 C6H4ClN- 2 125.0038 -0.2
126.0116 C6H5ClN- 2 126.0116 0.31
130.0662 C9H8N- 1 130.0662 0.06
131.0251 C7H3N2O- 2 131.0251 -0.05
132.0329 C7H4N2O- 2 132.0329 -0.09
132.0818 C9H10N- 2 132.0819 -0.32
133.0408 C7H5N2O- 2 133.0407 0.48
135.9959 C7H3ClN- 2 135.996 0
140.9987 C6H4ClNO- 2 140.9987 0.28
141.9826 C6H3ClO2- 1 141.9827 -0.88
148.0279 C7H4N2O2- 2 148.0278 0.3
151.0069 C7H4ClN2- 3 151.0068 0.27
151.991 C7H3ClNO- 2 151.9909 0.95
152.989 C6H3NO2S- 2 152.989 -0.12
153.997 C6H4NO2S- 2 153.9968 1.21
157.0409 C9H5N2O- 2 157.0407 0.72
167.0019 C7H4ClN2O- 2 167.0018 0.93
171.056 C10H7N2O- 2 171.0564 -2.08
178.9921 C7H3N2O2S- 2 178.9921 0.16
188.9657 C9HO3S- 2 188.9652 2.92
189.9739 C6H5ClNO2S- 2 189.9735 2.05
204.9607 C6H4ClNO3S- 1 204.9606 0.63
214.9688 C7H4ClN2O2S- 3 214.9687 0.37
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0035 39930.3 2
56.9804 88417.2 5
57.9757 82596.2 4
61.9706 2453163.8 145
63.0115 90093.9 5
63.9625 2103097.5 125
64.0193 146693.4 8
65.0033 40439.9 2
65.0271 100600.4 5
65.9986 203231.1 12
66.0111 57320.2 3
68.0142 47000 2
68.9983 18974.2 1
76.0192 43475 2
77.0033 87042 5
77.9655 16797136 999
78.9734 8811160 524
79.9812 2800170 166
80.9653 93991.6 5
81.9757 47969.9 2
88.0193 641317.8 38
89.0271 1527416.5 90
90.0349 607537.9 36
91.0302 606715.2 36
92.0142 395831.3 23
93.022 55476.5 3
93.9604 691072.2 41
98.9313 78083.5 4
103.0302 152461.6 9
103.9903 20318.1 1
104.0143 23915.2 1
105.022 2308066 137
106.0061 254869.3 15
107.9913 328242.3 19
108.9851 97262.2 5
113.9422 50964.7 3
115.0302 1128175.6 67
116.0506 587356.6 34
117.0457 48628.5 2
119.0249 41963.4 2
120.0091 192345.7 11
120.0329 609501.1 36
120.993 152991.8 9
122.0248 46989.7 2
123.9959 303234 18
125.0037 595754.9 35
126.0116 240270.6 14
130.0662 416497.9 24
131.0251 1607540.1 95
132.0329 358959.1 21
132.0818 135723.7 8
133.0408 17743.4 1
135.9959 47745 2
140.9987 169061.9 10
141.9826 110581.1 6
148.0279 139179.3 8
151.0069 1128735.6 67
151.991 41724.5 2
152.989 72865.8 4
153.997 162717.3 9
157.0409 20093 1
167.0019 16948.8 1
171.056 18723.3 1
178.9921 1021390.1 60
188.9657 4138288.8 246
189.9739 103035.3 6
204.9607 148437 8
214.9688 539738.2 32
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