MassBank Record: EA277451

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Irbesartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
Mass Spectrum
Chemical Structure
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ACCESSION: EA277451
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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 NEGATIVE 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 9.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 427.2243 MS$FOCUSED_ION: PRECURSOR_M/Z 427.2252 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: splash10-0007-0908000000-0c994ee86857e7d63e48 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 138.0799 C7H10N2O- 1 138.0799 0.5 164.0953 C9H12N2O- 1 164.0955 -1.11 175.1248 C11H15N2- 1 175.1241 4.39 177.0711 C14H9- 1 177.071 0.6 193.1346 C11H17N2O- 1 193.1346 -0.03 195.0811 C14H11O- 2 195.0815 -2.5 259.1368 C19H17N- 1 259.1366 0.59 260.1456 C19H18N- 1 260.1445 4.45 287.1553 C20H19N2- 1 287.1554 -0.11 353.2023 C25H25N2- 1 353.2023 -0.12 371.2127 C25H27N2O- 2 371.2129 -0.61 399.219 C25H27N4O- 1 399.219 -0.11 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 138.0799 14948.9 1 164.0953 55822.3 6 175.1248 22891.8 2 177.0711 84056.9 9 193.1346 8862298.6 999 195.0811 16602.6 1 259.1368 31232.6 3 260.1456 27655.5 3 287.1553 283161.6 31 353.2023 152272.1 17 371.2127 508565.1 57 399.219 7574985.9 853 //