MassBank Record: KW107404



 Irbesartan; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW107404
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1074

CH$NAME: Irbesartan CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H28N6O CH$EXACT_MASS: 428.2325 CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5 CH$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: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.137 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 429.24 MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0a4i-0190200000-8d4413edfc6ff7554007 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 167.1543 C10H19N2+ 1 167.1543 0.04 178.0652 C13H8N+ 1 178.0651 0.16 179.073 C13H9N+ 1 179.073 0.26 180.0807 C13H10N+ 1 180.0808 -0.15 189.2218 C12H29O+ 1 189.2213 2.94 190.0652 C14H8N+ 1 190.0651 0.23 191.073 C14H9N+ 1 191.073 0.49 192.0679 C13H8N2+ 1 192.0682 -1.31 195.1492 C11H19N2O+ 1 195.1492 -0.02 196.0762 C13H10NO+ 1 196.0757 2.38 205.076 C14H9N2+ 1 205.076 0.12 206.0839 C14H10N2+ 1 206.0838 0.06 207.0916 C14H11N2+ 1 207.0917 -0.52 208.095 C9H12N4O2+ 2 208.0955 -2.51 318.1593 C18H18N6+ 2 318.1587 1.84 372.2201 C25H28N2O+ 2 372.2196 1.37 386.2226 C25H28N3O+ 2 386.2227 -0.32 401.2334 C25H29N4O+ 1 401.2336 -0.47 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 167.1543 284276 4 178.0652 271891.3 4 179.073 156308.8 2 180.0807 1494584.6 22 189.2218 78919.7 1 190.0652 280648.4 4 191.073 121718.4 1 192.0679 131525.4 2 195.1492 10116464 154 196.0762 76471.7 1 205.076 398737.8 6 206.0839 1629814.5 24 207.0916 65307584 999 208.095 112105.5 1 318.1593 130704.2 1 372.2201 89365.5 1 386.2226 6242235 95 401.2334 15653574 239 //

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