MassBank Record: EA277405



 Irbesartan; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA277405
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 60%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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-0490000000-e7c75f4866b7b9f0d0e8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0382 C6H5+ 1 77.0386 -4.37 79.0542 C6H7+ 1 79.0542 -0.08 80.0495 C5H6N+ 1 80.0495 0.3 84.0808 C5H10N+ 1 84.0808 -0.19 112.0752 C6H10NO+ 1 112.0757 -4.38 129.0448 C8H5N2+ 1 129.0447 0.58 140.0491 C10H6N+ 1 140.0495 -2.4 152.062 C12H8+ 1 152.0621 -0.27 153.0697 C12H9+ 1 153.0699 -1.09 165.0702 C13H9+ 1 165.0699 2.02 166.0656 C12H8N+ 1 166.0651 2.74 166.0772 C13H10+ 1 166.0777 -3.14 167.0732 C12H9N+ 1 167.073 1.49 167.1543 C10H19N2+ 1 167.1543 0.45 178.0649 C13H8N+ 1 178.0651 -1.16 179.0727 C13H9N+ 1 179.073 -1.29 180.0806 C13H10N+ 1 180.0808 -0.7 182.0602 C12H8NO+ 1 182.06 1.1 190.065 C14H8N+ 1 190.0651 -0.56 191.0732 C14H9N+ 1 191.073 1.51 194.0607 C13H8NO+ 1 194.06 3.14 195.1492 C11H19N2O+ 1 195.1492 -0.15 196.0756 C13H10NO+ 1 196.0757 -0.26 205.0759 C14H9N2+ 1 205.076 -0.41 206.0837 C14H10N2+ 1 206.0838 -0.58 207.0916 C14H11N2+ 1 207.0917 -0.22 208.0757 C14H10NO+ 1 208.0757 0.24 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 77.0382 20614.8 4 79.0542 50356.4 12 80.0495 66338.7 15 84.0808 478644 114 112.0752 20671.4 4 129.0448 28905.8 6 140.0491 32245.4 7 152.062 50577.4 12 153.0697 117589.8 28 165.0702 66698.3 16 166.0656 47964.2 11 166.0772 37069.6 8 167.0732 65027.6 15 167.1543 103555.2 24 178.0649 170787.5 40 179.0727 94962.2 22 180.0806 1342688.1 322 182.0602 16286.3 3 190.065 260378 62 191.0732 38544.2 9 194.0607 55627.6 13 195.1492 270671.2 64 196.0756 87037.7 20 205.0759 387715.7 93 206.0837 1103950.7 264 207.0916 4161844 999 208.0757 63473.8 15 //

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