MassBank Record: EA277401



 Irbesartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA277401
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2774

CH$NAME: Irbesartan CH$NAME: 8-butyl-7-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-7,9-diazaspiro[4.4]non-8-en-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H28N6O CH$EXACT_MASS: 428.2325 CH$SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2 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 C07469 CH$LINK: PUBCHEM CID:3749 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3618 CH$LINK: COMPTOX DTXSID0023169
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 429.2411 MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0290100000-e3c8e0950f0290ccefdc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.0619 C12H8+ 1 152.0621 -0.87 153.07 C12H9+ 1 153.0699 0.61 167.1541 C10H19N2+ 1 167.1543 -1.23 178.0652 C13H8N+ 1 178.0651 0.59 179.0732 C13H9N+ 1 179.073 1.39 180.0808 C13H10N+ 1 180.0808 -0.09 190.0654 C14H8N+ 1 190.0651 1.5 191.072 C14H9N+ 1 191.073 -4.87 192.069 C13H8N2+ 1 192.0682 3.91 195.1492 C11H19N2O+ 1 195.1492 0.1 205.0759 C14H9N2+ 1 205.076 -0.61 206.084 C14H10N2+ 1 206.0838 0.87 207.0917 C14H11N2+ 1 207.0917 0.36 386.2225 C25H28N3O+ 2 386.2227 -0.59 401.2334 C25H29N4O+ 1 401.2336 -0.57 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 152.0619 19511.3 2 153.07 15688.4 1 167.1541 58356.1 7 178.0652 60263.9 7 179.0732 27622.3 3 180.0808 233981.7 28 190.0654 53927.7 6 191.072 17900.9 2 192.069 34245.7 4 195.1492 1612794 194 205.0759 66442.7 8 206.084 235904.8 28 207.0917 8291182.2 999 386.2225 785327.4 94 401.2334 1819729.6 219 //

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