MassBank Record: AU209410



 Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU209410
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, 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 224.0695 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$SPLASH: splash10-0a4i-0290000000-21d4e60209c97118709d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 153.0696 C12H9+ 1 153.0699 -1.65 167.1545 C10H19N2+ 1 167.1543 1.18 178.0655 C13H8N+ 1 178.0651 1.92 179.0727 C13H9N+ 1 179.073 -1.17 180.0812 C13H10N+ 1 180.0808 2.62 181.0844 C12[13]CH10N+ 1 181.0847 -1.3 190.0654 C14H8N+ 1 190.0651 1.67 191.0717 C14H9N+ 2 191.073 -6.53 192.0806 C14H10N+ 1 192.0808 -0.92 193.0841 C13[13]CH10N+ 1 193.0847 -3.17 195.15 C11H19N2O+ 2 195.1492 4.03 196.076 C13H10NO+ 2 196.0757 1.71 196.153 C10[13]CH19N2O+ 1 196.1531 -0.33 205.0765 C14H9N2+ 1 205.076 2.3 206.0844 C14H10N2+ 1 206.0838 2.82 207.0927 C14H11N2+ 1 207.0917 4.88 208.0957 C14H12N2+ 1 208.0995 -18.11 209.0984 C13[13]CH12N2+ 1 209.1034 -24 386.2247 C25H28N3O+ 3 386.2227 5.13 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 153.0696 14868 6 167.1545 38140 16 178.0655 15676 6 179.0727 20512 8 180.0812 194332 82 181.0844 24608 10 190.0654 40448 17 191.0717 15000 6 192.0806 99560 42 193.0841 14168 6 195.15 191716 81 196.076 18856 7 196.153 21792 9 205.0765 47512 20 206.0844 163772 69 207.0927 2358288 999 208.0957 307520 130 209.0984 16148 6 386.2247 20532 8 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)