ACCESSION: MSBNK-Athens_Univ-AU209405
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 429.2396
MS$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$SPLASH: splash10-0a4i-0590000000-122d562d8d5352dd2a88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0444 C8H5N2+ 1 129.0447 -2.75
140.0487 C10H6N+ 1 140.0495 -5.24
151.0529 C12H7+ 1 151.0542 -8.48
163.0528 C13H7+ 1 163.0542 -8.83
166.0737 C6H8N5O+ 1 166.0723 8.39
169.0637 C10H7N3+ 2 169.0634 1.26
177.0562 C13H7N+ 1 177.0573 -6.09
180.0798 C13H10N+ 1 180.0808 -5.61
192.0681 C13H8N2+ 1 192.0682 -0.3
192.0786 C14H10N+ 2 192.0808 -11.22
193.0728 C12[13]CH8N2+ 1 193.0721 3.37
193.0818 C13[13]CH10N+ 1 193.0847 -14.73
194.0586 C11H6N4+ 2 194.0587 -0.26
195.1484 C9H17N5+ 2 195.1478 2.89
196.151 C4H18N7O2+ 1 196.1516 -3.35
207.091 C14H11N2+ 1 207.0917 -3.34
208.0942 C13[13]CH11N2+ 1 208.0948 -2.88
209.0976 C12[13]C2H11N2+ 1 209.0989 -6.54
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
129.0444 4052 6
140.0487 4520 7
151.0529 4668 7
163.0528 5716 8
166.0737 5700 8
169.0637 6252 9
177.0562 4320 6
180.0798 215316 333
192.0681 45088 69
192.0786 62980 97
193.0728 6508 10
193.0818 8816 13
194.0586 4348 6
195.1484 27296 42
196.151 3436 5
207.091 644240 999
208.0942 73716 114
209.0976 5040 7
//
