ACCESSION: MSBNK-Athens_Univ-AU209410
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 224.0695
MS$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$SPLASH: splash10-0a4i-0290000000-21d4e60209c97118709d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0696 C12H9+ 1 153.0699 -1.65
  167.1545 C10H19N2+ 1 167.1543 1.18
  178.0655 C13H8N+ 1 178.0651 1.92
  179.0727 C13H9N+ 1 179.073 -1.17
  180.0812 C13H10N+ 1 180.0808 2.62
  181.0844 C12[13]CH10N+ 1 181.0847 -1.3
  190.0654 C14H8N+ 1 190.0651 1.67
  191.0717 C14H9N+ 2 191.073 -6.53
  192.0806 C14H10N+ 1 192.0808 -0.92
  193.0841 C13[13]CH10N+ 1 193.0847 -3.17
  195.15 C11H19N2O+ 2 195.1492 4.03
  196.076 C13H10NO+ 2 196.0757 1.71
  196.153 C10[13]CH19N2O+ 1 196.1531 -0.33
  205.0765 C14H9N2+ 1 205.076 2.3
  206.0844 C14H10N2+ 1 206.0838 2.82
  207.0927 C14H11N2+ 1 207.0917 4.88
  208.0957 C14H12N2+ 1 208.0995 -18.11
  209.0984 C13[13]CH12N2+ 1 209.1034 -24
  386.2247 C25H28N3O+ 3 386.2227 5.13
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  153.0696 14868 6
  167.1545 38140 16
  178.0655 15676 6
  179.0727 20512 8
  180.0812 194332 82
  181.0844 24608 10
  190.0654 40448 17
  191.0717 15000 6
  192.0806 99560 42
  193.0841 14168 6
  195.15 191716 81
  196.076 18856 7
  196.153 21792 9
  205.0765 47512 20
  206.0844 163772 69
  207.0927 2358288 999
  208.0957 307520 130
  209.0984 16148 6
  386.2247 20532 8
//