ACCESSION: MSBNK-Athens_Univ-AU225106
RECORD_TITLE: Telmisartan; LC-ESI-QTOF; MS2; CE: Ramp 25.9-38.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.9-38.9 eV
AC$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 10.558 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$FOCUSED_ION: BASE_PEAK 515.2437
MS$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 2.10.1

PK$SPLASH: splash10-014i-0000290000-fe47fb3fec6a334c5032
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  211.0743 C12H9N3O+ 2 211.074 1.42
  276.1368 C17H16N4+ 2 276.1369 -0.45
  305.1753 C19H21N4+ 2 305.1761 -2.59
  497.2344 C33H29N4O+ 1 497.2336 1.65
  498.2377 C32[13]CH29N4O+ 1 498.2375 0.35
  499.2412 C31[13]C2H29N4O+ 1 499.2408 0.66
  515.2451 C33H31N4O2+ 1 515.2442 1.77
  516.248 C32[13]CH31N4O2+ 1 516.2481 -0.16
  517.2506 C31[13]C2H31N4O2+ 1 517.2514 -1.48
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  211.0743 10664 9
  276.1368 23928 20
  305.1753 20688 17
  497.2344 304692 262
  498.2377 103352 88
  499.2412 15320 13
  515.2451 1160812 999
  516.248 472220 406
  517.2506 81124 69
//