ACCESSION: MSBNK-Athens_Univ-AU225104
RECORD_TITLE: Telmisartan; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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: KEGG D00627
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.505 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 515.2485
MS$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$SPLASH: splash10-014j-0000690000-92f9c219585dd2f6abdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.0658 C14H9O+ 2 193.0648 5.41
  211.0766 C14H11O2+ 2 211.0754 5.67
  276.1389 C19H18NO+ 2 276.1383 2.13
  277.1415 C18[13]CH18NO+ 1 277.1422 -2.33
  289.1459 C20H19NO+ 2 289.1461 -0.69
  303.1617 C21H21NO+ 2 303.1618 -0.08
  305.1779 C21H23NO+ 2 305.1774 1.54
  306.1808 C20[13]CH23NO+ 1 306.1813 -1.74
  317.1779 C22H23NO+ 2 317.1774 1.39
  497.238 C33H29N4O+ 1 497.2336 8.93
  498.241 C33H30N4O+ 1 498.2414 -0.92
  499.2436 C32[13]CH30N4O+ 1 499.2453 -3.49
  515.2494 C33H31N4O2+ 1 515.2442 10.12
  516.2517 C32[13]CH31N4O2+ 1 516.2481 7.03
  517.2544 C31[13]C2H31N4O2+ 1 517.2514 5.72
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  193.0658 26944 10
  211.0766 49572 20
  276.1389 207528 84
  277.1415 27012 11
  289.1459 27952 11
  303.1617 17284 7
  305.1779 72752 29
  306.1808 14116 5
  317.1779 25448 10
  497.238 1801860 734
  498.241 587596 239
  499.2436 68544 27
  515.2494 2451720 999
  516.2517 1084164 441
  517.2544 119840 48
//