ACCESSION: MSBNK-Athens_Univ-AU209411
RECORD_TITLE: Irbesartan; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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$SPLASH: splash10-0a4i-0590000000-efb31b51a3e16a085fa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.045 C8H5N2+ 1 129.0447 1.99
140.0495 C10H6N+ 1 140.0495 0.25
151.0542 C12H7+ 1 151.0542 -0.24
152.0621 C12H8+ 1 152.0621 0.17
153.0696 C12H9+ 1 153.0699 -1.8
163.0545 C13H7+ 1 163.0542 1.59
165.0698 C13H9+ 1 165.0699 -0.25
166.0756 C13H10+ 2 166.0777 -12.37
167.0729 C12H9N+ 1 167.073 -0.53
167.1544 C10H19N2+ 1 167.1543 0.95
169.0647 C12H9O+ 2 169.0648 -0.68
177.0577 C13H7N+ 1 177.0573 2.47
178.0654 C13H8N+ 1 178.0651 1.41
179.0729 C13H9N+ 1 179.073 -0.22
180.0812 C13H10N+ 1 180.0808 2.52
181.0842 C12[13]CH10N+ 1 181.0847 -2.91
190.0656 C14H8N+ 1 190.0651 2.44
191.0721 C14H9N+ 2 191.073 -4.41
192.0697 C13H8N2+ 1 192.0682 7.76
192.0799 C14H10N+ 2 192.0808 -4.47
193.0723 C12[13]CH8N2+ 1 193.0721 1.24
193.0836 C13[13]CH10N+ 1 193.0847 -5.76
194.06 C13H8NO+ 2 194.06 0.04
195.1496 C11H19N2O+ 2 195.1492 1.9
196.0764 C13H10NO+ 2 196.0757 3.37
205.0768 C14H9N2+ 1 205.076 3.91
206.0843 C14H10N2+ 1 206.0838 2.14
207.0924 C14H11N2+ 1 207.0917 3.36
208.0759 C14H10NO+ 2 208.0757 1.05
208.0957 C14H12N2+ 1 208.0995 -18.26
209.099 C13[13]CH12N2+ 1 209.1034 -20.89
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
129.045 7500 5
140.0495 8096 6
151.0542 9072 6
152.0621 30688 23
153.0696 39028 29
163.0545 8276 6
165.0698 32484 24
166.0756 10200 7
167.0729 19476 14
167.1544 19380 14
169.0647 8540 6
177.0577 7388 5
178.0654 39112 29
179.0729 59824 45
180.0812 387568 293
181.0842 44236 33
190.0656 91168 69
191.0721 35436 26
192.0697 76192 57
192.0799 102012 77
193.0723 9888 7
193.0836 16072 12
194.06 6900 5
195.1496 48292 36
196.0764 27996 21
205.0768 148128 112
206.0843 295080 223
207.0924 1319684 999
208.0759 17980 13
208.0957 143260 108
209.099 8276 6
//
