ACCESSION: MSBNK-Athens_Univ-AU209408
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.616 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 224.0702
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a6r-0170900000-f3047a706723fc02bc24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.1505 C11H19N2O+ 2 195.1492 6.67
  196.153 C10[13]CH19N2O+ 1 196.1531 -0.31
  207.0932 C14H11N2+ 1 207.0917 7.15
  208.0962 C14H12N2+ 1 208.0995 -15.97
  209.0988 C13[13]CH12N2+ 1 209.1034 -22.04
  235.099 C16H13NO+ 2 235.0992 -0.61
  386.2254 C25H28N3O+ 3 386.2227 7.01
  387.2283 C24[13]CH28N3O+ 1 387.2266 4.43
  401.2368 C25H29N4O+ 2 401.2336 8.01
  402.2392 C24[13]CH29N4O+ 1 402.2375 4.29
  429.2436 C25H29N6O+ 1 429.2397 8.94
  430.2467 C24[13]CH29N6O+ 1 430.2436 7.06
  431.2489 C23[13]C2H29N6O+ 1 431.247 4.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  195.1505 263964 184
  196.153 27256 19
  207.0932 1428388 999
  208.0962 143212 100
  209.0988 8216 5
  235.099 17216 12
  386.2254 48944 34
  387.2283 12112 8
  401.2368 86744 60
  402.2392 22460 15
  429.2436 1422120 994
  430.2467 322408 225
  431.2489 35176 24
//