ACCESSION: MSBNK-Eawag-EA277410
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-0290000000-e6e7f5d1e696ec43651d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.21
  84.0808 C5H10N+ 1 84.0808 0.05
  112.0756 C6H10NO+ 1 112.0757 -0.54
  153.0696 C12H9+ 1 153.0699 -2.07
  167.1542 C10H19N2+ 1 167.1543 -0.27
  178.0652 C13H8N+ 1 178.0651 0.42
  180.0807 C13H10N+ 1 180.0808 -0.53
  190.0653 C14H8N+ 1 190.0651 0.97
  192.0681 C13H8N2+ 1 192.0682 -0.47
  192.0807 C14H10N+ 1 192.0808 -0.24
  195.1492 C11H19N2O+ 1 195.1492 -0.15
  196.0757 C13H10NO+ 1 196.0757 -0.1
  205.076 C14H9N2+ 1 205.076 -0.32
  206.0839 C14H10N2+ 1 206.0838 0.05
  207.0918 C14H11N2+ 1 207.0917 0.46
  235.0973 C14H11N4+ 1 235.0978 -2.39
  386.223 C25H28N3O+ 2 386.2227 0.75
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  79.0542 17665.6 2
  84.0808 161545.8 24
  112.0756 11675.6 1
  153.0696 10096.8 1
  167.1542 138319 21
  178.0652 36089.5 5
  180.0807 295252.5 45
  190.0653 32295.6 4
  192.0681 44655.2 6
  192.0807 311891.6 47
  195.1492 920503 141
  196.0757 28616.8 4
  205.076 35165.8 5
  206.0839 265876.2 40
  207.0918 6493581.2 999
  235.0973 16179 2
  386.223 94763.6 14
//