ACCESSION: MSBNK-Athens_Univ-AU209402
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2094

CH$NAME: Irbesartan
CH$NAME: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₂₈N₆O
CH$EXACT_MASS: 428.2324595
CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
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 D00523
CH$LINK: PUBCHEM CID:3749
CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3618
CH$LINK: COMPTOX DTXSID0023169

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 429.2399
MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0a6r-0180900000-009718baea4be3419b76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.1485 C9H17N5+ 2 195.1478 3.25
  196.1521 C8[13]CH17N5+ 1 196.1518 1.7
  207.0911 C14H11N2+ 1 207.0917 -2.57
  208.0944 C13[13]CH11N2+ 1 208.0948 -1.92
  209.0971 C12[13]C2H11N2+ 1 209.0989 -8.75
  386.2224 C25H28N3O+ 2 386.2227 -0.86
  401.2339 C25H29N4O+ 1 401.2336 0.85
  429.2402 C25H29N6O+ 1 429.2397 1.15
  430.2434 C24[13]CH29N6O+ 1 430.2427 1.63
  431.2442 C23[13]C2H29N6O+ 1 431.2455 -3.01
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  195.1485 91636 179
  196.1521 9508 18
  207.0911 509508 999
  208.0944 51752 101
  209.0971 2964 5
  386.2224 17104 33
  401.2339 32132 63
  429.2402 467596 916
  430.2434 106984 209
  431.2442 12412 24
//