MassBank Record: AU209408



 Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU209408
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2094

CH$NAME: Irbesartan CH$NAME: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H28N6O CH$EXACT_MASS: 428.2324595 CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: CHEBI 5959 CH$LINK: PUBCHEM CID:3749 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3618 CH$LINK: COMPTOX DTXSID0023169
AC$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 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.616 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 224.0702 MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a6r-0170900000-f3047a706723fc02bc24 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 195.1505 C11H19N2O+ 2 195.1492 6.67 196.153 C10[13]CH19N2O+ 1 196.1531 -0.31 207.0932 C14H11N2+ 1 207.0917 7.15 208.0962 C14H12N2+ 1 208.0995 -15.97 209.0988 C13[13]CH12N2+ 1 209.1034 -22.04 235.099 C16H13NO+ 2 235.0992 -0.61 386.2254 C25H28N3O+ 3 386.2227 7.01 387.2283 C24[13]CH28N3O+ 1 387.2266 4.43 401.2368 C25H29N4O+ 2 401.2336 8.01 402.2392 C24[13]CH29N4O+ 1 402.2375 4.29 429.2436 C25H29N6O+ 1 429.2397 8.94 430.2467 C24[13]CH29N6O+ 1 430.2436 7.06 431.2489 C23[13]C2H29N6O+ 1 431.247 4.53 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 195.1505 263964 184 196.153 27256 19 207.0932 1428388 999 208.0962 143212 100 209.0988 8216 5 235.099 17216 12 386.2254 48944 34 387.2283 12112 8 401.2368 86744 60 402.2392 22460 15 429.2436 1422120 994 430.2467 322408 225 431.2489 35176 24 //

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