ACCESSION: EA280505
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; 60%; R=7500; [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 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 9.4 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$ANNOTATION: m/z num {formula mass error(ppm)}
  152.0627 1 C12H8+ 152.0621 4.53
  165.0701 1 C13H9+ 165.0699 1.41
  167.0855 1 C13H11+ 167.0855 -0.46
  183.0804 1 C13H11O+ 183.0804 -0.06
  193.0646 1 C14H9O+ 193.0648 -0.84
  211.0752 1 C14H11O2+ 211.0754 -0.88
  261.1131 1 C16H13N4+ 261.1135 -1.5
  262.1209 1 C16H14N4+ 262.1213 -1.59
  274.1206 1 C17H14N4+ 274.1213 -2.44
  275.1293 1 C17H15N4+ 275.1291 0.83
  276.1369 1 C17H16N4+ 276.1369 -0.14
  277.1397 1 C12H17N6O2+ 277.1408 -3.65
  287.1295 1 C18H15N4+ 287.1291 1.14
  288.1378 1 C18H16N4+ 288.1369 2.99
  289.1446 1 C18H17N4+ 289.1448 -0.6
  303.1603 1 C19H19N4+ 303.1604 -0.37
  305.176 1 C19H21N4+ 305.1761 -0.14
  317.1765 1 C20H21N4+ 317.1761 1.25
  453.1713 1 C30H21N4O+ 453.171 0.76
  467.1883 1 C33H25NO2+ 467.188 0.75
  485.1968 1 C31H25N4O2+ 485.1972 -0.93
  497.234 1 C33H29N4O+ 497.2336 0.85
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  152.0627 5382.8 4
  165.0701 10687.5 8
  167.0855 5654.8 4
  183.0804 10100.9 8
  193.0646 125407.6 100
  211.0752 179733.6 143
  261.1131 34006 27
  262.1209 19818.5 15
  274.1206 7622.3 6
  275.1293 60338.4 48
  276.1369 1249589.4 999
  277.1397 27781.4 22
  287.1295 4688.9 3
  288.1378 11303.1 9
  289.1446 271989.9 217
  303.1603 133852.7 107
  305.176 90938.6 72
  317.1765 43340.7 34
  453.1713 10007.2 8
  467.1883 28770.9 23
  485.1968 13969.1 11
  497.234 47768.9 38
