ACCESSION: MSBNK-Athens_Univ-AU209409
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 224.07
MS$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$SPLASH: splash10-0a4i-0190000000-9e4826d85906d22425e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.1549 C10H19N2+ 1 167.1543 3.68
  180.0812 C13H10N+ 1 180.0808 2.45
  192.0808 C14H10N+ 1 192.0808 0.11
  195.1502 C11H19N2O+ 2 195.1492 5.25
  196.1534 C10[13]CH19N2O+ 1 196.1531 1.8
  206.0846 C14H10N2+ 1 206.0838 3.57
  207.0933 C14H11N2+ 1 207.0917 7.65
  208.0961 C14H12N2+ 1 208.0995 -16.56
  209.0991 C13[13]CH12N2+ 1 209.1034 -20.55
  235.0988 C16H13NO+ 2 235.0992 -1.53
  386.2253 C25H28N3O+ 3 386.2227 6.69
  387.2281 C24[13]CH28N3O+ 1 387.2266 3.94
  429.243 C25H29N6O+ 1 429.2397 7.53
  430.2458 C24[13]CH29N6O+ 1 430.2436 4.98
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  167.1549 19052 7
  180.0812 42872 17
  192.0808 20328 8
  195.1502 408504 168
  196.1534 43976 18
  206.0846 34864 14
  207.0933 2422740 999
  208.0961 360772 148
  209.0991 16940 6
  235.0988 33892 13
  386.2253 82192 33
  387.2281 20484 8
  429.243 45884 18
  430.2458 12420 5
//