MassBank Record: AU111105



 Indapamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU111105
RECORD_TITLE: Indapamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: , Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1111

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$EXACT_MASS: 365.0600901 CH$SMILES: CC1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl 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: KEGG D00345 CH$LINK: PUBCHEM CID:3702 CH$LINK: INCHIKEY NDDAHWYSQHTHNT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3574 CH$LINK: COMPTOX DTXSID7044633
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 366.0674 MS$FOCUSED_ION: PRECURSOR_M/Z 366.0674 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-00lr-0900000000-a6d8ff4d769ea09e8073 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0564 H11N3O2S+ 7 117.0566 -1.97 118.0632 C2H13ClNO2+ 6 118.0629 2.64 131.0703 C6H11O3+ 7 131.0703 0.13 132.0803 CH14N3O2S+ 7 132.0801 1.48 133.084 C4H11N3O2+ 6 133.0846 -4.6 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 117.0564 4428 638 118.0632 1256 181 131.0703 356 51 132.0803 6932 999 133.084 832 119 //

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