MassBank Record: SM819101



 Telmisartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM819101
RECORD_TITLE: Telmisartan; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8191

CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C33H30N4O2 CH$EXACT_MASS: 514.23688 CH$SMILES: CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1 CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: CHEBI 9434 CH$LINK: KEGG D00627 CH$LINK: PUBCHEM CID:65999 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 59391
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.446 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 515.2444 MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442 MS$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: splash10-016r-0081290000-363d23081a66306a3f9e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0651 C7H8N+ 1 106.0651 -0.43 133.0284 C8H5O2+ 1 133.0284 -0.12 152.0623 C12H8+ 1 152.0621 1.61 155.0858 C12H11+ 1 155.0855 1.46 165.07 C13H9+ 1 165.0699 0.65 166.0781 C13H10+ 1 166.0777 2.51 167.0857 C13H11+ 1 167.0855 1.14 183.0806 C13H11O+ 1 183.0804 0.73 193.0651 C14H9O+ 1 193.0648 1.35 211.0755 C14H11O2+ 1 211.0754 0.78 260.1063 C16H12N4+ 2 260.1056 2.45 261.1135 C16H13N4+ 2 261.1135 0.18 262.1217 C16H14N4+ 2 262.1213 1.54 274.1216 C17H14N4+ 2 274.1213 1.16 275.1293 C17H15N4+ 2 275.1291 0.78 276.1373 C17H16N4+ 2 276.1369 1.19 287.1292 C18H15N4+ 2 287.1291 0.22 288.137 C18H16N4+ 2 288.1369 0.08 289.1451 C18H17N4+ 2 289.1448 1 302.1527 C19H18N4+ 2 302.1526 0.4 303.1608 C19H19N4+ 2 303.1604 1.27 305.1764 C19H21N4+ 2 305.1761 0.99 317.1765 C20H21N4+ 2 317.1761 1.32 453.1714 C30H21N4O+ 2 453.171 0.91 455.1868 C30H23N4O+ 2 455.1866 0.32 467.1872 C31H23N4O+ 2 467.1866 1.12 471.1834 C30H23N4O2+ 1 471.1816 3.82 485.1975 C31H25N4O2+ 1 485.1972 0.54 497.2342 C33H29N4O+ 1 497.2336 1.28 515.2449 C33H31N4O2+ 1 515.2442 1.43 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 106.0651 126789.5 1 133.0284 119371.2 1 152.0623 438802 4 155.0858 438765.6 4 165.07 870865.4 8 166.0781 214749.4 2 167.0857 325438.8 3 183.0806 570928.9 5 193.0651 7670036 77 211.0755 7879185.5 79 260.1063 141673.1 1 261.1135 1810656.5 18 262.1217 819812.9 8 274.1216 464089.2 4 275.1293 2600890.5 26 276.1373 61392472 622 287.1292 327061.8 3 288.137 621044.4 6 289.1451 12149656 123 302.1527 522254.7 5 303.1608 6339538 64 305.1764 5734004 58 317.1765 2332382.2 23 453.1714 312342 3 455.1868 637257 6 467.1872 2672325 27 471.1834 125297.7 1 485.1975 930834 9 497.2342 22893862 232 515.2449 98539488 999 //