ACCESSION: MSBNK-Athens_Univ-AU225111
RECORD_TITLE: Telmisartan; 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 2251

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$EXACT_MASS: 514.2368762
CH$SMILES: CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C)C
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: PUBCHEM CID:65999
CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59391
CH$LINK: COMPTOX DTXSID8023636

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 2.117 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$FOCUSED_ION: BASE_PEAK 515.2495
MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442
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$SPLASH: splash10-002b-0091710000-fca6a503878e0de2ef0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0703 C13H9+ 1 165.0699 2.79
  183.0813 C13H11O+ 2 183.0804 4.84
  193.0659 C14H9O+ 2 193.0648 5.82
  194.0692 C13[13]CH9O+ 1 194.0687 2.44
  211.0767 C14H11O2+ 2 211.0754 6.19
  212.0797 C13[13]CH11O2+ 1 212.0793 2.11
  261.1149 C18H15NO+ 2 261.1148 0.5
  262.1223 C18H16NO+ 2 262.1226 -1.44
  275.1309 C19H17NO+ 2 275.1305 1.4
  276.1391 C19H18NO+ 2 276.1383 2.84
  277.1418 C17H17N4+ 2 277.1448 -10.58
  278.1446 C16[13]CH17N4+ 1 278.1487 -14.69
  289.1468 C20H19NO+ 2 289.1461 2.49
  290.1499 C19[13]CH19NO+ 1 290.15 -0.44
  303.1625 C21H21NO+ 2 303.1618 2.36
  304.1663 C20[13]CH21NO+ 1 304.1657 2.02
  305.1785 C21H23NO+ 2 305.1774 3.39
  306.1812 C20[13]CH23NO+ 1 306.1813 -0.31
  317.1783 C22H23NO+ 2 317.1774 2.8
  318.181 C21[13]CH23NO+ 1 318.1813 -0.91
  467.1904 C33H25NO2+ 3 467.188 5.27
  468.1952 C32[13]CH25NO2+ 1 468.1919 7.11
  485.2006 C31H25N4O2+ 2 485.1972 7.02
  486.2051 C30[13]CH25N4O2+ 1 486.2011 8.25
  497.2383 C33H29N4O+ 1 497.2336 9.4
  498.2414 C33H30N4O+ 1 498.2414 0.06
  499.2442 C32[13]CH30N4O+ 1 499.2453 -2.2
  515.2488 C33H31N4O2+ 1 515.2442 9.01
  516.2521 C32[13]CH31N4O2+ 1 516.2481 7.88
  517.2544 C31[13]C2H31N4O2+ 1 517.2514 5.8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  165.0703 21184 10
  183.0813 10848 5
  193.0659 186868 89
  194.0692 22148 10
  211.0767 570536 274
  212.0797 67028 32
  261.1149 16348 7
  262.1223 15444 7
  275.1309 41468 19
  276.1391 2077260 999
  277.1418 280792 135
  278.1446 17536 8
  289.1468 281480 135
  290.1499 49004 23
  303.1625 147668 71
  304.1663 29988 14
  305.1785 394880 189
  306.1812 63068 30
  317.1783 90336 43
  318.181 20840 10
  467.1904 45060 21
  468.1952 22676 10
  485.2006 20812 10
  486.2051 10416 5
  497.2383 2007820 965
  498.2414 698768 336
  499.2442 78092 37
  515.2488 490792 236
  516.2521 174388 83
  517.2544 23088 11
//