MassBank Record: SM818701



 Irbesartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM818701
RECORD_TITLE: Irbesartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8187

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$EXACT_MASS: 428.23246 CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 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$LINK: CHEMSPIDER 3618
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.959 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 429.2396 MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a6r-0490500000-2693358cc0b819b773a5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 1.86 79.0543 C6H7+ 1 79.0542 1.01 80.0495 C5H6N+ 1 80.0495 0.58 84.0808 C5H10N+ 1 84.0808 0.76 95.0493 C6H7O+ 1 95.0491 1.32 112.0759 C6H10NO+ 1 112.0757 1.75 129.0449 C8H5N2+ 1 129.0447 1.51 140.0494 C10H6N+ 1 140.0495 -0.86 152.0621 C12H8+ 1 152.0621 0.3 153.07 C12H9+ 1 153.0699 0.93 165.0698 C13H9+ 1 165.0699 -0.37 166.0778 C13H10+ 1 166.0777 0.76 167.0729 C12H9N+ 1 167.073 -0.03 167.1543 C10H19N2+ 1 167.1543 0.37 169.0648 C12H9O+ 1 169.0648 -0.22 178.0653 C13H8N+ 1 178.0651 0.79 179.0604 C12H7N2+ 1 179.0604 0.22 179.073 C13H9N+ 1 179.073 0.38 180.0809 C13H10N+ 1 180.0808 0.57 181.0763 C12H9N2+ 1 181.076 1.69 190.0652 C14H8N+ 1 190.0651 0.64 191.0729 C14H9N+ 1 191.073 -0.39 192.0683 C13H8N2+ 1 192.0682 0.45 192.0809 C14H10N+ 1 192.0808 0.67 194.06 C13H8NO+ 1 194.06 -0.35 195.1494 C11H19N2O+ 1 195.1492 0.95 196.0758 C13H10NO+ 1 196.0757 0.7 205.0762 C14H9N2+ 1 205.076 1.05 206.0841 C14H10N2+ 1 206.0838 1 207.0918 C14H11N2+ 1 207.0917 0.72 208.0758 C14H10NO+ 1 208.0757 0.55 235.098 C14H11N4+ 2 235.0978 0.96 386.2231 C25H28N3O+ 2 386.2227 1.09 401.2339 C25H29N4O+ 1 401.2336 0.7 429.2402 C25H29N6O+ 1 429.2397 1.19 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 67.0544 823007.1 3 79.0543 2027077.9 8 80.0495 1770439.2 7 84.0808 19236720 80 95.0493 930060.4 3 112.0759 966173.7 4 129.0449 868781.4 3 140.0494 737549.6 3 152.0621 1365384.4 5 153.07 2925483.2 12 165.0698 1515979.8 6 166.0778 505885.3 2 167.0729 1013241.2 4 167.1543 5464573.5 22 169.0648 264651.6 1 178.0653 2745278.5 11 179.0604 571882.2 2 179.073 3527173 14 180.0809 35641376 148 181.0763 248808.2 1 190.0652 5367533.5 22 191.0729 833385.8 3 192.0683 7149816.5 29 192.0809 12767202 53 194.06 1388797.8 5 195.1494 37357208 155 196.0758 4962374.5 20 205.0762 10660816 44 206.0841 32023200 133 207.0918 239922032 999 208.0758 2515930.8 10 235.098 2461677.2 10 386.2231 7685096.5 31 401.2339 5365959.5 22 429.2402 175167856 729 //