ACCESSION: MSBNK-Eawag-EA277414
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-0290100000-ee3d21bc8110bf939cdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.1541 C10H19N2+ 1 167.1543 -0.81
  178.065 C13H8N+ 1 178.0651 -0.82
  179.0729 C13H9N+ 1 179.073 -0.23
  180.0806 C13H10N+ 1 180.0808 -0.7
  190.0651 C14H8N+ 1 190.0651 -0.4
  191.0727 C14H9N+ 1 191.073 -1.1
  192.0681 C13H8N2+ 1 192.0682 -0.31
  195.1492 C11H19N2O+ 1 195.1492 0.31
  196.0757 C13H10NO+ 1 196.0757 0.3
  205.0759 C14H9N2+ 1 205.076 -0.46
  206.0838 C14H10N2+ 1 206.0838 -0.29
  207.0917 C14H11N2+ 1 207.0917 0.03
  235.098 C14H11N4+ 2 235.0978 0.8
  386.2224 C25H28N3O+ 2 386.2227 -0.83
  401.2333 C25H29N4O+ 1 401.2336 -0.64
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  167.1541 37764.6 7
  178.065 42929.2 8
  179.0729 17264.9 3
  180.0806 132736.1 25
  190.0651 31867.4 6
  191.0727 13407.6 2
  192.0681 18551.4 3
  195.1492 1042884.2 196
  196.0757 6596.8 1
  205.0759 37686.2 7
  206.0838 156409.8 29
  207.0917 5300481.9 999
  235.098 8708.1 1
  386.2224 498013.2 93
  401.2333 1089335.4 205
//