ACCESSION: MSBNK-Eawag-EA280511
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2805

CH$NAME: Telmisartan
CH$NAME: 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
CH$NAME: 2-[4-[[4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl]methyl]phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₃H₃₀N₄O₂
CH$EXACT_MASS: 514.2369
CH$SMILES: n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C
CH$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$LINK: KEGG C07710
CH$LINK: PUBCHEM CID:65999
CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59391
CH$LINK: COMPTOX DTXSID8023636

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 515.2452
MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004i-0091000000-28e6d3e6afd2cee22baf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0653 C7H8N+ 1 106.0651 1.17
  133.0285 C8H5O2+ 1 133.0284 0.56
  152.0621 C12H8+ 1 152.0621 0.52
  153.0702 C12H9+ 1 153.0699 1.79
  155.0857 C12H11+ 1 155.0855 1.31
  165.0701 C13H9+ 1 165.0699 1.41
  166.0778 C13H10+ 1 166.0777 0.29
  167.0858 C13H11+ 1 167.0855 1.75
  183.0805 C13H11O+ 1 183.0804 0.32
  193.0651 C14H9O+ 1 193.0648 1.34
  194.0681 C9H10N2O3+ 2 194.0686 -2.54
  211.0757 C14H11O2+ 1 211.0754 1.44
  212.0789 C7H10N5O3+ 1 212.0778 4.92
  254.1055 C15H14N2O2+ 1 254.105 2.21
  260.1057 C16H12N4+ 1 260.1056 0.09
  261.1137 C18H15NO+ 2 261.1148 -4.39
  262.1218 C16H14N4+ 2 262.1213 1.99
  263.1297 C16H15N4+ 2 263.1291 2.23
  273.1141 C17H13N4+ 2 273.1135 2.37
  274.1218 C17H14N4+ 2 274.1213 1.9
  275.1293 C17H15N4+ 2 275.1291 0.72
  276.137 C17H16N4+ 2 276.1369 0.19
  277.1407 C12H17N6O2+ 2 277.1408 -0.15
  287.1292 C18H15N4+ 2 287.1291 0.13
  288.1371 C18H16N4+ 2 288.1369 0.6
  289.145 C18H17N4+ 2 289.1448 0.82
  290.1484 C13H18N6O2+ 1 290.1486 -0.5
  301.1452 C19H17N4+ 2 301.1448 1.58
  302.1526 C19H18N4+ 2 302.1526 -0.06
  303.1606 C19H19N4+ 2 303.1604 0.75
  304.1637 C14H20N6O2+ 1 304.1642 -1.69
  305.1762 C19H21N4+ 2 305.1761 0.55
  306.1801 C14H22N6O2+ 2 306.1799 0.86
  308.1269 C17H16N4O2+ 1 308.1268 0.4
  317.1761 C20H21N4+ 2 317.1761 0.18
  318.1796 C15H22N6O2+ 1 318.1799 -0.93
  439.1878 C25H23N6O2+ 2 439.1877 0.27
  453.1713 C30H21N4O+ 2 453.171 0.67
  455.1865 C30H23N4O+ 2 455.1866 -0.21
  467.1869 C31H23N4O+ 2 467.1866 0.52
  468.191 C26H24N6O3+ 1 468.1904 1.17
  471.1822 C30H23N4O2+ 1 471.1816 1.35
  473.1983 C30H25N4O2+ 1 473.1972 2.3
  485.1975 C31H25N4O2+ 1 485.1972 0.59
  497.2344 C33H29N4O+ 1 497.2336 1.59
  498.2384 C28H30N6O3+ 1 498.2374 1.95
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  106.0653 15940.1 2
  133.0285 16460.5 2
  152.0621 36462.5 6
  153.0702 6637.8 1
  155.0857 35829.2 6
  165.0701 60016.7 10
  166.0778 13798.5 2
  167.0858 34892.4 5
  183.0805 38250 6
  193.0651 500214.9 85
  194.0681 17661.4 3
  211.0757 774082.6 132
  212.0789 16280.8 2
  254.1055 9125.6 1
  260.1057 20242.4 3
  261.1137 179120.2 30
  262.1218 99747.7 17
  263.1297 9463.1 1
  273.1141 13360.5 2
  274.1218 48188.3 8
  275.1293 300281.4 51
  276.137 5831109.8 999
  277.1407 245237.2 42
  287.1292 38772 6
  288.1371 54261 9
  289.145 1343475.2 230
  290.1484 61646.7 10
  301.1452 17012.8 2
  302.1526 43398.3 7
  303.1606 676238.8 115
  304.1637 29814.1 5
  305.1762 417435.9 71
  306.1801 17872.8 3
  308.1269 9581.8 1
  317.1761 198726.8 34
  318.1796 10598.6 1
  439.1878 8590.4 1
  453.1713 34607.5 5
  455.1865 43119.2 7
  467.1869 174077.3 29
  468.191 17734.8 3
  471.1822 25013.7 4
  473.1983 10265.4 1
  485.1975 119774.8 20
  497.2344 305172.1 52
  498.2384 23554 4
//