ACCESSION: MSBNK-CASMI_2016-SM818756
RECORD_TITLE: Irbesartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8187
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$EXACT_MASS: 428.23246
CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.884 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 421.155
MS$FOCUSED_ION: PRECURSOR_M/Z 427.2252
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-002f-0900400000-f9f11306595c7a9de207
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0238 C2HN5- 1 95.0237 0.56
110.0602 C4H6N4- 1 110.0598 3.51
138.0798 C7H10N2O- 1 138.0799 -0.48
139.0876 C7H11N2O- 1 139.0877 -0.76
151.0877 C8H11N2O- 1 151.0877 -0.24
164.0955 C9H12N2O- 1 164.0955 -0.07
175.1241 C11H15N2- 1 175.1241 -0.02
177.071 C14H9- 1 177.071 0.31
193.1346 C11H17N2O- 1 193.1346 -0.07
195.0815 C14H11O- 1 195.0815 -0.26
287.1552 C20H19N2- 1 287.1554 -0.72
353.2019 C25H25N2- 1 353.2023 -1.14
371.2134 C25H27N2O- 2 371.2129 1.37
399.219 C25H27N4O- 1 399.219 -0.06
427.225 C25H27N6O- 1 427.2252 -0.31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
95.0238 29694 3
110.0602 29300 3
138.0798 153854.7 19
139.0876 39326.2 4
151.0877 60530.7 7
164.0955 308971.1 38
175.1241 56434.3 7
177.071 46565.9 5
193.1346 8037379.5 999
195.0815 108189.1 13
287.1552 47148.5 5
353.2019 33591.8 4
371.2134 24780.6 3
399.219 354246.4 44
427.225 4586245 570
//
