ACCESSION: MSBNK-Eawag-EQ368657
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 120; 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$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: splash10-01t9-9000000000-9d9e98925e9105738992
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
56.9804 C2HS- 1 56.9804 -0.43
57.9757 CNS- 1 57.9757 -0.58
61.9706 NOS- 1 61.9706 0.19
63.0114 C4HN- 1 63.0114 -0.12
63.9625 O2S- 1 63.9624 0.17
65.9986 C3NO- 1 65.9985 0.65
68.0142 C3H2NO- 1 68.0142 0.19
76.0192 C5H2N- 1 76.0193 -0.3
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 0.03
79.9812 H2NO2S- 1 79.9812 0.21
80.9651 HO3S- 1 80.9652 -0.85
81.9757 C3NS- 1 81.9757 -0.29
88.0192 C6H2N- 1 88.0193 -0.26
89.0271 C6H3N- 1 89.0271 -0.54
90.0349 C6H4N- 1 90.0349 -0.25
91.0301 C5H3N2- 1 91.0302 -0.46
92.0142 C5H2NO- 2 92.0142 0.46
93.9604 NO3S- 1 93.9604 -0.29
103.03 C6H3N2- 1 103.0302 -1.47
105.0221 C6H3NO- 2 105.022 0.74
107.9913 C5H2NS- 1 107.9913 -0.31
108.9851 C6H2Cl- 1 108.9851 0.35
115.0302 C7H3N2- 1 115.0302 0.25
116.0506 C8H6N- 1 116.0506 0.23
119.0251 C6H3N2O- 2 119.0251 0.12
123.996 C6H3ClN- 2 123.996 0.4
129.0583 C9H7N- 2 129.0584 -1.07
130.0663 C9H8N- 1 130.0662 0.29
131.0251 C7H3N2O- 2 131.0251 0.1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0035 153193.3 9
56.9804 187990.9 11
57.9757 53128.6 3
61.9706 5387989 331
63.0114 238966.3 14
63.9625 7749854 476
65.9986 63306.9 3
68.0142 17340.4 1
76.0192 18989.1 1
77.9655 16247895 999
78.9733 8104357 498
79.9812 704986.2 43
80.9651 95426.9 5
81.9757 74628.4 4
88.0192 1581548.6 97
89.0271 161105.7 9
90.0349 216669.9 13
91.0301 192725.5 11
92.0142 41453.6 2
93.9604 762815.4 46
103.03 17647 1
105.0221 106820.2 6
107.9913 37905.3 2
108.9851 49493.4 3
115.0302 679126 41
116.0506 492531.7 30
119.0251 43882.1 2
123.996 81194.6 4
129.0583 46052.4 2
130.0663 153609.1 9
131.0251 96446.4 5
//
