ACCESSION: EA280511
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 515.245
MS$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  152.062 1 C12H8+ 152.0621 -0.21
  155.0854 1 C12H11+ 155.0855 -0.62
  165.07 1 C13H9+ 165.0699 0.44
  167.0851 1 C13H11+ 167.0855 -2.43
  183.0805 1 C13H11O+ 183.0804 0.48
  193.0647 1 C14H9O+ 193.0648 -0.37
  211.0752 1 C14H11O2+ 211.0754 -0.88
  260.1062 1 C16H12N4+ 260.1056 1.93
  261.1134 1 C16H13N4+ 261.1135 -0.43
  262.1214 1 C16H14N4+ 262.1213 0.39
  274.1212 1 C17H14N4+ 274.1213 -0.39
  275.1289 1 C17H15N4+ 275.1291 -0.88
  276.1371 1 C17H16N4+ 276.1369 0.44
  277.1404 1 C12H17N6O2+ 277.1408 -1.23
  287.1303 1 C18H15N4+ 287.1291 4
  288.1362 1 C18H16N4+ 288.1369 -2.63
  289.1446 1 C18H17N4+ 289.1448 -0.53
  302.1523 1 C19H18N4+ 302.1526 -0.85
  303.1603 1 C19H19N4+ 303.1604 -0.47
  305.1759 1 C19H21N4+ 305.1761 -0.47
  317.1759 1 C20H21N4+ 317.1761 -0.64
  467.1865 1 C33H25NO2+ 467.188 -3.1
  485.1975 1 C31H25N4O2+ 485.1972 0.7
  497.2332 1 C33H29N4O+ 497.2336 -0.72
  515.2445 1 C33H31N4O2+ 515.2442 0.75
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  152.062 4545.2 5
  155.0854 5513.5 6
  165.07 7210.7 8
  167.0851 4529.6 5
  183.0805 2821.4 3
  193.0647 77633.4 93
  211.0752 111486.2 134
  260.1062 3445.5 4
  261.1134 22120 26
  262.1214 15669.6 18
  274.1212 4703 5
  275.1289 35339 42
  276.1371 826141.6 999
  277.1404 19512.7 23
  287.1303 4368.7 5
  288.1362 7932.8 9
  289.1446 179946.6 217
  302.1523 3877.2 4
  303.1603 93096.1 112
  305.1759 60615.1 73
  317.1759 28133.7 34
  467.1865 13839.2 16
  485.1975 11424.4 13
  497.2332 35002 42
  515.2445 3113.6 3
