ACCESSION: MSBNK-Eawag-EA280510
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-002b-0061930000-355af521f837490feefd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.065 C14H9O+ 1 193.0648 0.82
  194.0682 C9H10N2O3+ 2 194.0686 -2.23
  211.0755 C14H11O2+ 1 211.0754 0.78
  261.115 C18H15NO+ 1 261.1148 0.9
  262.1219 C16H14N4+ 2 262.1213 2.3
  275.1292 C17H15N4+ 2 275.1291 0.28
  276.1374 C17H16N4+ 2 276.1369 1.49
  277.1407 C12H17N6O2+ 2 277.1408 -0.15
  288.1371 C18H16N4+ 2 288.1369 0.39
  289.1448 C18H17N4+ 2 289.1448 0.16
  290.149 C13H18N6O2+ 2 290.1486 1.6
  302.1538 C19H18N4+ 2 302.1526 4.14
  303.1605 C19H19N4+ 2 303.1604 0.22
  305.1761 C19H21N4+ 2 305.1761 0.19
  306.1794 C14H22N6O2+ 1 306.1799 -1.55
  317.1761 C20H21N4+ 2 317.1761 -0.04
  318.18 C15H22N6O2+ 2 318.1799 0.52
  455.1878 C32H25NO2+ 2 455.188 -0.44
  467.1865 C31H23N4O+ 2 467.1866 -0.32
  468.1931 C31H24N4O+ 1 468.1945 -2.95
  471.2548 C32H31N4+ 1 471.2543 1.07
  483.2197 C32H27N4O+ 1 483.2179 3.58
  485.198 C31H25N4O2+ 1 485.1972 1.6
  486.2069 C31H26N4O2+ 1 486.205 3.91
  497.2342 C33H29N4O+ 1 497.2336 1.19
  498.2369 C28H30N6O3+ 1 498.2374 -0.98
  515.2441 C33H31N4O2+ 1 515.2442 -0.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  193.065 300435.3 75
  194.0682 9405.8 2
  211.0755 469293.4 117
  261.115 21754.3 5
  262.1219 10352.2 2
  275.1292 50981.9 12
  276.1374 2124205.4 534
  277.1407 64191.3 16
  288.1371 4973.2 1
  289.1448 361898.8 90
  290.149 12188 3
  302.1538 6207 1
  303.1605 227552.1 57
  305.1761 478974.5 120
  306.1794 10596.4 2
  317.1761 203548.4 51
  318.18 8239 2
  455.1878 10933.5 2
  467.1865 67337 16
  468.1931 16618 4
  471.2548 15732.5 3
  483.2197 10457.8 2
  485.198 32778.5 8
  486.2069 9534.6 2
  497.2342 3973591.2 999
  498.2369 288966.6 72
  515.2441 1734256.5 436
//