MassBank Record: AU209405

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Irbesartan; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU209405
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, 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 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: KEGG D00523 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 9.1 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 429.2396 MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0a4i-0590000000-122d562d8d5352dd2a88 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0444 C8H5N2+ 1 129.0447 -2.75 140.0487 C10H6N+ 1 140.0495 -5.24 151.0529 C12H7+ 1 151.0542 -8.48 163.0528 C13H7+ 1 163.0542 -8.83 166.0737 C6H8N5O+ 1 166.0723 8.39 169.0637 C10H7N3+ 2 169.0634 1.26 177.0562 C13H7N+ 1 177.0573 -6.09 180.0798 C13H10N+ 1 180.0808 -5.61 192.0681 C13H8N2+ 1 192.0682 -0.3 192.0786 C14H10N+ 2 192.0808 -11.22 193.0728 C12[13]CH8N2+ 1 193.0721 3.37 193.0818 C13[13]CH10N+ 1 193.0847 -14.73 194.0586 C11H6N4+ 2 194.0587 -0.26 195.1484 C9H17N5+ 2 195.1478 2.89 196.151 C4H18N7O2+ 1 196.1516 -3.35 207.091 C14H11N2+ 1 207.0917 -3.34 208.0942 C13[13]CH11N2+ 1 208.0948 -2.88 209.0976 C12[13]C2H11N2+ 1 209.0989 -6.54 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 129.0444 4052 6 140.0487 4520 7 151.0529 4668 7 163.0528 5716 8 166.0737 5700 8 169.0637 6252 9 177.0562 4320 6 180.0798 215316 333 192.0681 45088 69 192.0786 62980 97 193.0728 6508 10 193.0818 8816 13 194.0586 4348 6 195.1484 27296 42 196.151 3436 5 207.091 644240 999 208.0942 73716 114 209.0976 5040 7 //