ACCESSION: MSBNK-Eawag-EA280504
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0002-0051930000-355f3efe4c799be31eee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
193.0648 C14H9O+ 1 193.0648 0.25
194.0679 C9H10N2O3+ 2 194.0686 -3.37
211.0754 C14H11O2+ 1 211.0754 0.35
262.1217 C16H14N4+ 2 262.1213 1.61
275.129 C17H15N4+ 1 275.1291 -0.34
276.137 C17H16N4+ 2 276.1369 0.3
277.1407 C12H17N6O2+ 1 277.1408 -0.29
288.1364 C18H16N4+ 1 288.1369 -1.9
289.1448 C18H17N4+ 2 289.1448 0.09
290.1479 C13H18N6O2+ 1 290.1486 -2.22
303.1603 C19H19N4+ 2 303.1604 -0.31
305.1759 C19H21N4+ 1 305.1761 -0.63
317.1759 C20H21N4+ 2 317.1761 -0.42
318.1801 C15H22N6O2+ 2 318.1799 0.61
453.1724 C32H23NO2+ 2 453.1723 0.09
455.187 C30H23N4O+ 2 455.1866 0.84
467.1853 C31H23N4O+ 1 467.1866 -2.84
468.1948 C31H24N4O+ 2 468.1945 0.66
471.2549 C32H31N4+ 1 471.2543 1.18
483.2176 C32H27N4O+ 1 483.2179 -0.6
485.1952 C31H25N4O2+ 1 485.1972 -4.23
497.2339 C33H29N4O+ 1 497.2336 0.59
498.237 C28H30N6O3+ 1 498.2374 -0.8
515.2433 C33H31N4O2+ 1 515.2442 -1.71
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
193.0648 440848.8 78
194.0679 21700.6 3
211.0754 616780.1 109
262.1217 18812.6 3
275.129 82038.9 14
276.137 2816964.7 501
277.1407 154675.2 27
288.1364 9719.2 1
289.1448 497643.4 88
290.1479 26363.9 4
303.1603 302075.4 53
305.1759 633001.9 112
317.1759 303533 54
318.1801 17845 3
453.1724 14554.4 2
455.187 23141.9 4
467.1853 94240.7 16
468.1948 34809.4 6
471.2549 25354.1 4
483.2176 18638.6 3
485.1952 40220.4 7
497.2339 5612868.8 999
498.237 605348.3 107
515.2433 2329808.8 414
//
