ACCESSION: EA280506
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  79.0544 1 C6H7+ 79.0542 1.81
  106.0652 1 C7H8N+ 106.0651 0.8
  133.0284 1 C8H5O2+ 133.0284 -0.19
  133.076 1 C8H9N2+ 133.076 -0.11
  144.0682 1 C9H8N2+ 144.0682 0.14
  145.0755 1 C9H9N2+ 145.076 -3.34
  152.0621 1 C12H8+ 152.0621 0.12
  153.0697 1 C12H9+ 153.0699 -1.29
  155.0857 1 C12H11+ 155.0855 0.86
  165.0699 1 C13H9+ 165.0699 0.02
  166.0779 1 C13H10+ 166.0777 1.37
  167.0856 1 C13H11+ 167.0855 0.38
  168.057 1 C12H8O+ 168.057 0.2
  183.0809 1 C13H11O+ 183.0804 2.5
  193.0647 1 C14H9O+ 193.0648 -0.73
  211.0752 1 C14H11O2+ 211.0754 -0.79
  220.087 1 C14H10N3+ 220.0869 0.44
  221.1082 1 C15H13N2+ 221.1073 3.96
  222.1142 1 C15H14N2+ 222.1151 -4.32
  260.1054 1 C16H12N4+ 260.1056 -1.07
  261.1134 1 C16H13N4+ 261.1135 -0.43
  262.1206 1 C16H14N4+ 262.1213 -2.74
  273.1126 1 C17H13N4+ 273.1135 -3.05
  274.1216 1 C17H14N4+ 274.1213 0.96
  275.1291 1 C17H15N4+ 275.1291 0.06
  276.1369 1 C17H16N4+ 276.1369 -0.32
  287.1285 1 C18H15N4+ 287.1291 -2.06
  288.1371 1 C18H16N4+ 288.1369 0.56
  289.1448 1 C18H17N4+ 289.1448 0.02
  301.1449 1 C19H17N4+ 301.1448 0.42
  302.1535 1 C19H18N4+ 302.1526 3.05
  303.1604 1 C19H19N4+ 303.1604 -0.04
  305.1759 1 C19H21N4+ 305.1761 -0.67
  453.1716 1 C30H21N4O+ 453.171 1.33
  467.1886 1 C33H25NO2+ 467.188 1.26
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  79.0544 5053 6
  106.0652 17674.9 22
  133.0284 9138.8 11
  133.076 6712.9 8
  144.0682 6634 8
  145.0755 4130.1 5
  152.0621 32390.2 40
  153.0697 11792 14
  155.0857 26295.9 33
  165.0699 61583.5 77
  166.0779 13334.4 16
  167.0856 9889.2 12
  168.057 5211.1 6
  183.0809 18536.2 23
  193.0647 76065.7 95
  211.0752 99797.5 125
  220.087 5483.3 6
  221.1082 4749.7 5
  222.1142 4949.3 6
  260.1054 20112.3 25
  261.1134 310583.5 390
  262.1206 23097.1 29
  273.1126 9975 12
  274.1216 31903.8 40
  275.1291 170025.2 213
  276.1369 795052.9 999
  287.1285 20028.5 25
  288.1371 17921.6 22
  289.1448 238070.7 299
  301.1449 11588.8 14
  302.1535 5035.8 6
  303.1604 112385.4 141
  305.1759 30229.6 37
  453.1716 4050.4 5
  467.1886 10023 12
