ACCESSION: MSBNK-Athens_Univ-AU225110
RECORD_TITLE: Telmisartan; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 2.131 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$FOCUSED_ION: BASE_PEAK 515.2499
MS$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$SPLASH: splash10-014j-0011690000-a66fb96b15567e633c83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.0659 C14H9O+ 2 193.0648 5.93
  211.0772 C14H11O2+ 2 211.0754 8.51
  212.0803 C13[13]CH11O2+ 1 212.0793 4.68
  276.1393 C19H18NO+ 2 276.1383 3.77
  277.1424 C18[13]CH18NO+ 1 277.1422 0.56
  289.147 C20H19NO+ 2 289.1461 3.05
  303.1624 C21H21NO+ 2 303.1618 1.98
  305.179 C21H23NO+ 2 305.1774 5.07
  306.1815 C20[13]CH23NO+ 1 306.1813 0.48
  317.1782 C22H23NO+ 2 317.1774 2.57
  497.2389 C33H29N4O+ 1 497.2336 10.73
  498.2422 C33H30N4O+ 1 498.2414 1.54
  499.2449 C32[13]CH30N4O+ 1 499.2453 -0.77
  515.2503 C33H31N4O2+ 1 515.2442 11.86
  516.2529 C32[13]CH31N4O2+ 1 516.2481 9.34
  517.2559 C31[13]C2H31N4O2+ 1 517.2514 8.75
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  193.0659 27040 11
  211.0772 276660 120
  212.0803 32364 14
  276.1393 165024 71
  277.1424 23896 10
  289.147 25332 11
  303.1624 15736 6
  305.179 292688 127
  306.1815 49408 21
  317.1782 20992 9
  497.2389 1696844 737
  498.2422 499796 217
  499.2449 59560 25
  515.2503 2298384 999
  516.2529 954052 414
  517.2559 106484 46
//