ACCESSION: EA280513
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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)}
  77.0386 1 C6H5+ 77.0386 0.3
  79.0542 1 C6H7+ 79.0542 -0.21
  92.0494 1 C6H6N+ 92.0495 -0.28
  106.0651 1 C7H8N+ 106.0651 -0.62
  115.0541 1 C9H7+ 115.0542 -0.84
  128.0622 1 C10H8+ 128.0621 1.31
  131.0603 1 C8H7N2+ 131.0604 -0.87
  133.0283 1 C8H5O2+ 133.0284 -0.72
  133.076 1 C8H9N2+ 133.076 -0.56
  141.0697 1 C11H9+ 141.0699 -1.25
  143.0603 1 C9H7N2+ 143.0604 -0.8
  144.0682 1 C9H8N2+ 144.0682 -0.21
  145.076 1 C9H9N2+ 145.076 -0.17
  152.062 1 C12H8+ 152.0621 -0.6
  153.0698 1 C12H9+ 153.0699 -0.31
  155.0854 1 C12H11+ 155.0855 -0.82
  157.076 1 C10H9N2+ 157.076 -0.22
  158.0837 1 C10H10N2+ 158.0838 -1.26
  165.0698 1 C13H9+ 165.0699 -0.53
  166.0777 1 C13H10+ 166.0777 -0.01
  167.0855 1 C13H11+ 167.0855 -0.34
  168.0569 1 C12H8O+ 168.057 -0.28
  169.076 1 C11H9N2+ 169.076 -0.26
  170.0711 1 C10H8N3+ 170.0713 -1.26
  171.0917 1 C11H11N2+ 171.0917 0.26
  183.0805 1 C13H11O+ 183.0804 0.59
  193.0647 1 C14H9O+ 193.0648 -0.68
  207.0915 1 C14H11N2+ 207.0917 -0.65
  211.0751 1 C14H11O2+ 211.0754 -1.31
  220.0866 1 C14H10N3+ 220.0869 -1.29
  221.107 1 C15H13N2+ 221.1073 -1.29
  222.1149 1 C15H14N2+ 222.1151 -1.26
  232.0865 1 C15H10N3+ 232.0869 -1.7
  233.0945 1 C15H11N3+ 233.0947 -1.15
  234.1022 1 C15H12N3+ 234.1026 -1.47
  246.0897 1 C15H10N4+ 246.09 -1.25
  246.1023 1 C16H12N3+ 246.1026 -0.95
  247.0978 1 C15H11N4+ 247.0978 -0.17
  247.1101 1 C16H13N3+ 247.1104 -1.41
  248.1051 1 C15H12N4+ 248.1056 -2.13
  248.1179 1 C16H14N3+ 248.1182 -1.18
  259.0975 1 C16H11N4+ 259.0978 -1.28
  260.1054 1 C16H12N4+ 260.1056 -0.95
  261.1133 1 C16H13N4+ 261.1135 -0.62
  262.1209 1 C16H14N4+ 262.1213 -1.56
  273.1133 1 C17H13N4+ 273.1135 -0.67
  274.1211 1 C17H14N4+ 274.1213 -0.79
  275.1288 1 C17H15N4+ 275.1291 -0.99
  276.1367 1 C17H16N4+ 276.1369 -0.86
  277.14 1 C12H17N6O2+ 277.1408 -2.56
  287.1288 1 C18H15N4+ 287.1291 -0.95
  288.1367 1 C18H16N4+ 288.1369 -0.96
  289.1445 1 C18H17N4+ 289.1448 -0.98
  301.1446 1 C19H17N4+ 301.1448 -0.67
  303.1602 1 C19H19N4+ 303.1604 -0.67
  305.1757 1 C19H21N4+ 305.1761 -1.32
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  77.0386 3471.4 12
  79.0542 7951.8 28
  92.0494 10486.1 38
  106.0651 22913.6 83
  115.0541 5304.5 19
  128.0622 2175.9 7
  131.0603 9084.8 32
  133.0283 4676.9 16
  133.076 8255 29
  141.0697 3460.3 12
  143.0603 6272.7 22
  144.0682 6531.1 23
  145.076 5825.5 21
  152.062 20126.4 73
  153.0698 11048.4 40
  155.0854 10970.1 39
  157.076 6201.7 22
  158.0837 4979.2 18
  165.0698 66174.7 240
  166.0777 5491.2 19
  167.0855 4217.1 15
  168.0569 4365.8 15
  169.076 2502.8 9
  170.0711 6043 21
  171.0917 4873.6 17
  183.0805 4564.4 16
  193.0647 24149.3 87
  207.0915 6997.3 25
  211.0751 14065.1 51
  220.0866 16232.1 58
  221.107 6962.9 25
  222.1149 5130.9 18
  232.0865 4612.2 16
  233.0945 10242.8 37
  234.1022 21208.4 77
  246.0897 10548.3 38
  246.1023 8450.8 30
  247.0978 3826 13
  247.1101 9474.3 34
  248.1051 3199.9 11
  248.1179 3140.9 11
  259.0975 10998.2 39
  260.1054 40647.8 147
  261.1133 275041.5 999
  262.1209 11493.1 41
  273.1133 19458.1 70
  274.1211 36887.6 133
  275.1288 111952.9 406
  276.1367 120007.3 435
  277.14 1804.8 6
  287.1288 18031.2 65
  288.1367 9602.3 34
  289.1445 67680.3 245
  301.1446 5015 18
  303.1602 28038.8 101
  305.1757 2030.2 7
