ACCESSION: MSBNK-Eawag-EA280505
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 7500
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$SPLASH: splash10-004i-0091000000-0119ca397b44d63c12e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0653 C7H8N+ 1 106.0651 1.45
  131.0597 C8H7N2+ 1 131.0604 -4.99
  133.0282 C8H5O2+ 1 133.0284 -1.92
  152.0622 C12H8+ 1 152.0621 0.84
  153.0706 C12H9+ 1 153.0699 4.73
  155.0856 C12H11+ 1 155.0855 0.47
  165.0697 C13H9+ 1 165.0699 -0.77
  167.0856 C13H11+ 1 167.0855 0.68
  183.0807 C13H11O+ 1 183.0804 1.36
  193.065 C14H9O+ 1 193.0648 0.82
  194.0675 C7H8N5O2+ 1 194.0673 1.49
  211.0755 C14H11O2+ 1 211.0754 0.82
  212.0786 C7H10N5O3+ 1 212.0778 3.51
  260.1058 C16H12N4+ 2 260.1056 0.66
  261.1135 C18H15NO+ 2 261.1148 -5
  262.1212 C16H14N4+ 1 262.1213 -0.45
  263.1283 C16H15N4+ 1 263.1291 -3.28
  273.1139 C17H13N4+ 2 273.1135 1.49
  275.1291 C17H15N4+ 2 275.1291 -0.01
  276.1373 C17H16N4+ 2 276.1369 1.31
  277.1407 C12H17N6O2+ 2 277.1408 -0.04
  287.1297 C18H15N4+ 2 287.1291 2.11
  288.1367 C18H16N4+ 1 288.1369 -1
  289.1449 C18H17N4+ 2 289.1448 0.54
  290.1484 C13H18N6O2+ 1 290.1486 -0.64
  301.1451 C19H17N4+ 2 301.1448 1.15
  302.1527 C19H18N4+ 2 302.1526 0.47
  303.1605 C19H19N4+ 2 303.1604 0.25
  304.164 C14H20N6O2+ 1 304.1642 -0.87
  305.176 C19H21N4+ 2 305.1761 -0.27
  306.1797 C14H22N6O2+ 2 306.1799 -0.54
  308.1265 C17H16N4O2+ 1 308.1268 -0.9
  317.176 C20H21N4+ 2 317.1761 -0.14
  318.1803 C15H22N6O2+ 2 318.1799 1.43
  439.1864 C25H23N6O2+ 1 439.1877 -2.94
  453.1721 C32H23NO2+ 2 453.1723 -0.49
  455.1862 C30H23N4O+ 2 455.1866 -0.94
  467.1867 C31H23N4O+ 2 467.1866 0.13
  468.192 C26H24N6O3+ 1 468.1904 3.25
  471.1812 C30H23N4O2+ 1 471.1816 -0.85
  473.1957 C30H25N4O2+ 1 473.1972 -3.18
  485.1973 C31H25N4O2+ 1 485.1972 0.16
  486.2029 C31H26N4O2+ 1 486.205 -4.27
  497.232 C33H29N4O+ 1 497.2336 -3.11
  498.2374 C28H30N6O3+ 1 498.2374 0.08
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  106.0653 22501.3 2
  131.0597 10746 1
  133.0282 16759.9 1
  152.0622 43671.4 4
  153.0706 12811.5 1
  155.0856 49549.7 5
  165.0697 92526.9 9
  167.0856 66659.6 6
  183.0807 66619.6 6
  193.065 810196.1 84
  194.0675 30297.2 3
  211.0755 1230599.1 128
  212.0786 36943.9 3
  260.1058 35234.6 3
  261.1135 302808.4 31
  262.1212 158181.9 16
  263.1283 11795.2 1
  273.1139 17054.6 1
  275.1291 482895.9 50
  276.1373 9587410.7 999
  277.1407 479791.1 49
  287.1297 37052.8 3
  288.1367 91855.5 9
  289.1449 2196120.7 228
  290.1484 119134.4 12
  301.1451 31748.7 3
  302.1527 72420.8 7
  303.1605 1125323.7 117
  304.164 57200.3 5
  305.176 748376.4 77
  306.1797 42397 4
  308.1265 14389.4 1
  317.176 319756.7 33
  318.1803 17434 1
  439.1864 13480.8 1
  453.1721 45319.8 4
  455.1862 85788.6 8
  467.1867 256897.7 26
  468.192 34738.7 3
  471.1812 45686.9 4
  473.1957 12964.4 1
  485.1973 190013.9 19
  486.2029 13680.1 1
  497.232 420967.3 43
  498.2374 52586.7 5
//