ACCESSION: EA280512
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  106.0652 1 C7H8N+ 106.0651 0.7
  131.0601 1 C8H7N2+ 131.0604 -2.32
  133.0284 1 C8H5O2+ 133.0284 0.18
  133.0759 1 C8H9N2+ 133.076 -0.71
  144.0681 1 C9H8N2+ 144.0682 -0.97
  145.076 1 C9H9N2+ 145.076 0.11
  152.062 1 C12H8+ 152.0621 -0.08
  153.0698 1 C12H9+ 153.0699 -0.37
  155.0854 1 C12H11+ 155.0855 -0.95
  165.0699 1 C13H9+ 165.0699 -0.1
  166.0777 1 C13H10+ 166.0777 -0.01
  167.0853 1 C13H11+ 167.0855 -1.3
  171.0918 1 C11H11N2+ 171.0917 0.73
  183.0802 1 C13H11O+ 183.0804 -1.1
  193.0648 1 C14H9O+ 193.0648 -0.06
  211.0752 1 C14H11O2+ 211.0754 -0.79
  220.0876 1 C14H10N3+ 220.0869 2.98
  222.1152 1 C15H14N2+ 222.1151 0.09
  234.1025 1 C15H12N3+ 234.1026 -0.53
  246.1028 1 C16H12N3+ 246.1026 0.84
  247.0978 1 C15H11N4+ 247.0978 -0.13
  247.1099 1 C16H13N3+ 247.1104 -2.18
  248.1185 1 C16H14N3+ 248.1182 1.15
  259.0985 1 C16H11N4+ 259.0978 2.73
  260.1053 1 C16H12N4+ 260.1056 -1.41
  261.1134 1 C16H13N4+ 261.1135 -0.32
  262.1217 1 C16H14N4+ 262.1213 1.5
  273.113 1 C17H13N4+ 273.1135 -1.55
  274.1212 1 C17H14N4+ 274.1213 -0.17
  275.129 1 C17H15N4+ 275.1291 -0.37
  276.137 1 C17H16N4+ 276.1369 0.15
  277.1403 1 C12H17N6O2+ 277.1408 -1.7
  287.1293 1 C18H15N4+ 287.1291 0.62
  288.1369 1 C18H16N4+ 288.1369 -0.03
  289.1446 1 C18H17N4+ 289.1448 -0.63
  301.1444 1 C19H17N4+ 301.1448 -1.27
  302.1527 1 C19H18N4+ 302.1526 0.21
  303.1603 1 C19H19N4+ 303.1604 -0.31
  305.1757 1 C19H21N4+ 305.1761 -1.09
  453.1696 1 C30H21N4O+ 453.171 -3.08
  467.1867 1 C33H25NO2+ 467.188 -2.72
  485.1974 1 C31H25N4O2+ 485.1972 0.41
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  106.0652 10892 21
  131.0601 3425.4 6
  133.0284 6673 13
  133.0759 4306 8
  144.0681 3040.9 6
  145.076 4425.2 8
  152.062 18408.8 36
  153.0698 7577.6 14
  155.0854 14738.8 29
  165.0699 45321 89
  166.0777 7152.9 14
  167.0853 6495.8 12
  171.0918 3280.6 6
  183.0802 12507.2 24
  193.0648 47323 93
  211.0752 59539 117
  220.0876 2139.5 4
  222.1152 4474.7 8
  234.1025 4041.6 7
  246.1028 2977.4 5
  247.0978 2820.8 5
  247.1099 5124.2 10
  248.1185 2074.7 4
  259.0985 1731.4 3
  260.1053 12538.5 24
  261.1134 199627.1 393
  262.1217 14198.2 28
  273.113 9065.4 17
  274.1212 17817 35
  275.129 103257.7 203
  276.137 506265.8 999
  277.1403 12282.2 24
  287.1293 17394.9 34
  288.1369 10883.1 21
  289.1446 164905.3 325
  301.1444 6920.5 13
  302.1527 6920.7 13
  303.1603 69352.6 136
  305.1757 20467.2 40
  453.1696 2618.7 5
  467.1867 9030.1 17
  485.1974 3836.6 7
