ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 59391
CH$LINK: COMPTOX DTXSID8023636

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 POSITIVE
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 10.446 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
//