ACCESSION: EA280507
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0382 1 C6H5+ 77.0386 -4.37
  79.0544 1 C6H7+ 79.0542 1.81
  92.0494 1 C6H6N+ 92.0495 -1.26
  106.0651 1 C7H8N+ 106.0651 -0.43
  115.0545 1 C9H7+ 115.0542 2.2
  128.0624 1 C10H8+ 128.0621 2.72
  131.0601 1 C8H7N2+ 131.0604 -2.02
  133.029 1 C8H5O2+ 133.0284 4.24
  133.0764 1 C8H9N2+ 133.076 3.05
  141.0698 1 C11H9+ 141.0699 -0.26
  143.0604 1 C9H7N2+ 143.0604 -0.1
  144.0683 1 C9H8N2+ 144.0682 0.97
  145.0756 1 C9H9N2+ 145.076 -2.93
  152.0619 1 C12H8+ 152.0621 -1.06
  153.0697 1 C12H9+ 153.0699 -1.35
  155.0861 1 C12H11+ 155.0855 3.44
  157.0765 1 C10H9N2+ 157.076 3.09
  158.0836 1 C10H10N2+ 158.0838 -1.39
  165.0699 1 C13H9+ 165.0699 -0.1
  166.0779 1 C13H10+ 166.0777 0.95
  167.0862 1 C13H11+ 167.0855 4.09
  169.0757 1 C11H9N2+ 169.076 -1.86
  170.0716 1 C10H8N3+ 170.0713 1.8
  171.0911 1 C11H11N2+ 171.0917 -3.07
  183.0803 1 C13H11O+ 183.0804 -0.61
  193.0653 1 C14H9O+ 193.0648 2.58
  207.091 1 C14H11N2+ 207.0917 -3.26
  211.0751 1 C14H11O2+ 211.0754 -1.21
  219.0809 1 C16H11O+ 219.0804 2
  220.0873 1 C14H10N3+ 220.0869 1.76
  221.107 1 C15H13N2+ 221.1073 -1.6
  222.1141 1 C15H14N2+ 222.1151 -4.64
  232.0874 1 C15H10N3+ 232.0869 2.14
  233.0948 1 C15H11N3+ 233.0947 0.05
  234.1025 1 C15H12N3+ 234.1026 -0.32
  246.0911 1 C15H10N4+ 246.09 4.36
  247.1102 1 C16H13N3+ 247.1104 -0.97
  248.1058 1 C15H12N4+ 248.1056 0.61
  259.0974 1 C16H11N4+ 259.0978 -1.67
  260.1055 1 C16H12N4+ 260.1056 -0.68
  261.1134 1 C16H13N4+ 261.1135 -0.2
  262.1208 1 C16H14N4+ 262.1213 -1.94
  273.1139 1 C17H13N4+ 273.1135 1.38
  274.1212 1 C17H14N4+ 274.1213 -0.21
  275.1291 1 C17H15N4+ 275.1291 -0.12
  276.1367 1 C17H16N4+ 276.1369 -0.75
  287.1292 1 C18H15N4+ 287.1291 0.3
  288.1363 1 C18H16N4+ 288.1369 -2.32
  289.1447 1 C18H17N4+ 289.1448 -0.11
  303.16 1 C19H19N4+ 303.1604 -1.46
  305.1758 1 C19H21N4+ 305.1761 -0.83
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  77.0382 6482.5 14
  79.0544 8857.6 19
  92.0494 12457.6 27
  106.0651 43389.1 94
  115.0545 11035.9 24
  128.0624 4931.1 10
  131.0601 9333.5 20
  133.029 6658.5 14
  133.0764 12436.3 27
  141.0698 4647 10
  143.0604 13451.2 29
  144.0683 15196.3 33
  145.0756 5663.1 12
  152.0619 42117.2 92
  153.0697 17042.7 37
  155.0861 18480.4 40
  157.0765 11068.3 24
  158.0836 4404.3 9
  165.0699 131117.4 286
  166.0779 13216.9 28
  167.0862 5896.4 12
  169.0757 4147.6 9
  170.0716 13011.9 28
  171.0911 3644.1 7
  183.0803 7718.5 16
  193.0653 42469.7 92
  207.091 15137.7 33
  211.0751 25019.3 54
  219.0809 5812.1 12
  220.0873 29775.1 65
  221.107 13325.8 29
  222.1141 8601.1 18
  232.0874 9273.5 20
  233.0948 15956.5 34
  234.1025 38464 84
  246.0911 18500.1 40
  247.1102 17255.3 37
  248.1058 4919.4 10
  259.0974 25841.9 56
  260.1055 78303.7 171
  261.1134 456440.1 999
  262.1208 20766.9 45
  273.1139 45014.7 98
  274.1212 62678.5 137
  275.1291 199526.4 436
  276.1367 212023.1 464
  287.1292 35568.7 77
  288.1363 15602.6 34
  289.1447 106680 233
  303.16 43919 96
  305.1758 5935.5 12
