ACCESSION: EA280510
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 9.4 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$ANNOTATION: m/z num {formula mass error(ppm)}
  193.0648 1 C14H9O+ 193.0648 -0.06
  211.0753 1 C14H11O2+ 211.0754 -0.45
  261.1131 1 C16H13N4+ 261.1135 -1.58
  262.1216 1 C16H14N4+ 262.1213 1.11
  275.1289 1 C17H15N4+ 275.1291 -0.85
  276.1369 1 C17H16N4+ 276.1369 -0.21
  277.1411 1 C12H17N6O2+ 277.1408 1.26
  289.1447 1 C18H17N4+ 289.1448 -0.36
  303.1606 1 C19H19N4+ 303.1604 0.62
  305.176 1 C19H21N4+ 305.1761 -0.24
  317.1762 1 C20H21N4+ 317.1761 0.31
  467.1874 1 C33H25NO2+ 467.188 -1.18
  497.2334 1 C33H29N4O+ 497.2336 -0.38
  498.2359 1 C28H30N6O3+ 498.2374 -3.07
  515.2438 1 C33H31N4O2+ 515.2442 -0.74
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  193.0648 40725.5 115
  211.0753 58106.4 164
  261.1131 2683.3 7
  262.1216 2084.4 5
  275.1289 4927.5 13
  276.1369 242239.8 686
  277.1411 4846.9 13
  289.1447 43235.6 122
  303.1606 29113.6 82
  305.176 52416 148
  317.1762 25332.2 71
  467.1874 4084.1 11
  497.2334 352406.3 999
  498.2359 13503.1 38
  515.2438 149881.6 424
