MassBank Record: EA277411

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Irbesartan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EA277411
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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-1690000000-217de4040066a20fd367 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.4 77.0385 C6H5+ 1 77.0386 -1.51 79.0542 C6H7+ 1 79.0542 0.04 80.0495 C5H6N+ 1 80.0495 0.05 84.0808 C5H10N+ 1 84.0808 -0.19 112.0758 C6H10NO+ 1 112.0757 0.62 129.0445 C8H5N2+ 1 129.0447 -1.59 140.0493 C10H6N+ 1 140.0495 -1.25 151.0538 C12H7+ 1 151.0542 -2.63 152.062 C12H8+ 1 152.0621 -0.6 153.0698 C12H9+ 1 153.0699 -0.57 163.0544 C13H7+ 1 163.0542 1.31 165.0698 C13H9+ 1 165.0699 -0.53 166.065 C12H8N+ 1 166.0651 -0.52 166.0777 C13H10+ 1 166.0777 -0.13 167.073 C12H9N+ 1 167.073 0.35 167.1542 C10H19N2+ 1 167.1543 -0.27 178.0652 C13H8N+ 1 178.0651 0.47 179.0603 C12H7N2+ 1 179.0604 -0.58 179.0729 C13H9N+ 1 179.073 -0.45 180.0807 C13H10N+ 1 180.0808 -0.2 181.0756 C12H9N2+ 1 181.076 -2.18 182.0599 C12H8NO+ 1 182.06 -0.88 190.0651 C14H8N+ 1 190.0651 -0.19 191.0728 C14H9N+ 1 191.073 -0.89 192.0682 C13H8N2+ 1 192.0682 0.21 192.0807 C14H10N+ 1 192.0808 -0.5 194.0601 C13H8NO+ 1 194.06 0.31 195.1491 C11H19N2O+ 1 195.1492 -0.51 196.0755 C13H10NO+ 1 196.0757 -0.97 205.076 C14H9N2+ 1 205.076 -0.36 206.0839 C14H10N2+ 1 206.0838 0 207.0918 C14H11N2+ 1 207.0917 0.46 208.0755 C14H10NO+ 1 208.0757 -0.77 211.0629 C13H9NO2+ 1 211.0628 0.62 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 67.0542 10767.1 3 77.0385 19316.3 5 79.0542 36541.5 10 80.0495 43315.5 12 84.0808 416976.5 123 112.0758 13235 3 129.0445 34306.1 10 140.0493 25667.9 7 151.0538 8138.7 2 152.062 37386.4 11 153.0698 95194.7 28 163.0544 13865.5 4 165.0698 59211.1 17 166.065 34819.2 10 166.0777 33736.9 9 167.073 42189.9 12 167.1542 79428.5 23 178.0652 140461.7 41 179.0603 11102.8 3 179.0729 93094.6 27 180.0807 1072588.8 316 181.0756 18874.2 5 182.0599 18411.3 5 190.0651 221543.6 65 191.0728 26707.1 7 192.0682 252357 74 192.0807 418578.3 123 194.0601 42180.4 12 195.1491 222953.4 65 196.0755 101265.7 29 205.076 325106.5 96 206.0839 863061.7 255 207.0918 3380948.3 999 208.0755 50217.7 14 211.0629 12598.4 3 //