ACCESSION: MSBNK-Eawag-EA280512
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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
CH$LINK: COMPTOX DTXSID8023636

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 515.2452
MS$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004i-0190000000-24d6dc729edb2e402cb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0544 C6H7+ 1 79.0542 2.07
  92.0495 C6H6N+ 1 92.0495 0.37
  104.0494 C7H6N+ 1 104.0495 -0.92
  105.0336 C7H5O+ 1 105.0335 0.94
  106.0652 C7H8N+ 1 106.0651 0.7
  107.073 C7H9N+ 1 107.073 0.37
  115.0541 C9H7+ 1 115.0542 -0.93
  119.0605 C7H7N2+ 1 119.0604 0.8
  120.0685 C7H8N2+ 1 120.0682 2.58
  128.0624 C10H8+ 1 128.0621 2.41
  129.0701 C10H9+ 1 129.0699 1.73
  131.0604 C8H7N2+ 1 131.0604 0.27
  132.0683 C8H8N2+ 1 132.0682 0.76
  133.0285 C8H5O2+ 1 133.0284 0.48
  133.0762 C8H9N2+ 1 133.076 1.02
  141.0699 C11H9+ 1 141.0699 0.02
  143.0604 C9H7N2+ 1 143.0604 -0.03
  144.0682 C9H8N2+ 1 144.0682 0.21
  145.0762 C9H9N2+ 1 145.076 1.35
  146.0839 C9H10N2+ 1 146.0838 0.41
  152.0621 C12H8+ 1 152.0621 0.52
  153.07 C12H9+ 1 153.0699 0.74
  154.0779 C12H10+ 1 154.0777 1.16
  155.0604 C10H7N2+ 1 155.0604 0.1
  155.0856 C12H11+ 1 155.0855 0.67
  157.076 C10H9N2+ 1 157.076 -0.22
  158.084 C10H10N2+ 1 158.0838 0.89
  159.0911 C10H11N2+ 1 159.0917 -3.49
  165.07 C13H9+ 1 165.0699 0.69
  166.0778 C13H10+ 1 166.0777 0.47
  167.0857 C13H11+ 1 167.0855 0.8
  168.0572 C12H8O+ 1 168.057 1.15
  170.0715 C10H8N3+ 1 170.0713 1.27
  171.0916 C11H11N2+ 1 171.0917 -0.2
  176.0579 C9H8N2O2+ 1 176.058 -0.51
  181.0648 C13H9O+ 1 181.0648 0.05
  183.0806 C13H11O+ 1 183.0804 0.76
  193.0649 C14H9O+ 1 193.0648 0.77
  194.067 C7H8N5O2+ 1 194.0673 -1.19
  206.0836 C14H10N2+ 1 206.0838 -1.21
  207.0927 C14H11N2+ 1 207.0917 4.76
  211.0755 C14H11O2+ 1 211.0754 0.92
  212.0786 C7H10N5O3+ 1 212.0778 3.89
  220.087 C14H10N3+ 1 220.0869 0.26
  221.1074 C15H13N2+ 1 221.1073 0.34
  222.1153 C15H14N2+ 1 222.1151 0.86
  233.0951 C15H11N3+ 2 233.0947 1.55
  234.1027 C15H12N3+ 1 234.1026 0.67
  235.1112 C17H15O+ 2 235.1117 -2.26
  236.118 C15H14N3+ 1 236.1182 -0.91
  246.0898 C15H10N4+ 1 246.09 -1.01
  246.1028 C16H12N3+ 2 246.1026 0.8
  247.0978 C15H11N4+ 1 247.0978 -0.01
  247.1108 C16H13N3+ 2 247.1104 1.46
  248.1055 C15H12N4+ 1 248.1056 -0.52
  248.1183 C16H14N3+ 1 248.1182 0.23
  254.1048 C15H14N2O2+ 1 254.105 -0.55
  259.0974 C16H11N4+ 1 259.0978 -1.67
  260.1058 C16H12N4+ 2 260.1056 0.59
  261.1137 C18H15NO+ 2 261.1148 -4.16
  262.1224 C16H14N4+ 2 262.1213 4.24
  263.1308 C18H17NO+ 1 263.1305 1.23
  272.1054 C17H12N4+ 1 272.1056 -0.91
  273.1136 C17H13N4+ 2 273.1135 0.5
  274.1215 C17H14N4+ 2 274.1213 0.63
  275.1293 C17H15N4+ 2 275.1291 0.46
  276.1371 C17H16N4+ 2 276.1369 0.66
  277.1405 C12H17N6O2+ 1 277.1408 -0.9
  279.1002 C16H13N3O2+ 1 279.1002 0.04
  287.1291 C18H15N4+ 2 287.1291 0.06
  288.1369 C18H16N4+ 2 288.1369 -0.03
  289.1448 C18H17N4+ 2 289.1448 0.23
  290.1486 C13H18N6O2+ 2 290.1486 0.02
  301.1449 C19H17N4+ 2 301.1448 0.29
  302.1526 C19H18N4+ 2 302.1526 0.07
  303.1605 C19H19N4+ 2 303.1604 0.22
  304.164 C14H20N6O2+ 1 304.1642 -0.61
  305.176 C19H21N4+ 2 305.1761 -0.11
  306.1805 C14H22N6O2+ 2 306.1799 1.88
  308.1262 C17H16N4O2+ 1 308.1268 -1.97
  317.176 C20H21N4+ 2 317.1761 -0.29
  409.1436 C28H17N4+ 1 409.1448 -2.96
  411.1612 C30H21NO+ 2 411.1618 -1.28
  425.1762 C29H21N4+ 2 425.1761 0.25
  439.1538 C29H19N4O+ 1 439.1553 -3.55
  439.1913 C30H23N4+ 2 439.1917 -1.05
  441.2068 C30H25N4+ 2 441.2074 -1.25
  451.1549 C30H19N4O+ 2 451.1553 -0.88
  452.163 C30H20N4O+ 2 452.1632 -0.29
  453.1724 C32H23NO2+ 2 453.1723 0.13
  455.1873 C30H23N4O+ 2 455.1866 1.43
  465.1714 C31H21N4O+ 2 465.171 0.93
  467.1868 C31H23N4O+ 2 467.1866 0.33
  468.1912 C26H24N6O3+ 1 468.1904 1.71
  471.1807 C30H23N4O2+ 1 471.1816 -1.85
  483.1816 C31H23N4O2+ 1 483.1816 0.12
  485.1972 C31H25N4O2+ 1 485.1972 0.1
  497.233 C33H29N4O+ 1 497.2336 -1.18
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  79.0544 10869.7 3
  92.0495 7793.4 2
  104.0494 4854.5 1
  105.0336 9085.1 2
  106.0652 72475.6 22
  107.073 5312.6 1
  115.0541 8544 2
  119.0605 8317.5 2
  120.0685 4094.5 1
  128.0624 8076.9 2
  129.0701 8797 2
  131.0604 23168.8 7
  132.0683 5997.5 1
  133.0285 48848.3 14
  133.0762 33712.2 10
  141.0699 24085.6 7
  143.0604 12074.7 3
  144.0682 11018.6 3
  145.0762 23272.3 7
  146.0839 5064.8 1
  152.0621 104309.4 31
  153.07 42419.4 12
  154.0779 18971.9 5
  155.0604 6858.3 2
  155.0856 111889.2 34
  157.076 13260.5 4
  158.084 19459.9 5
  159.0911 3789.7 1
  165.07 273092.2 83
  166.0778 51810.7 15
  167.0857 47013.9 14
  168.0572 21929.2 6
  170.0715 18651.6 5
  171.0916 14002 4
  176.0579 8170.2 2
  181.0648 8524.3 2
  183.0806 67754.6 20
  193.0649 326599.5 99
  194.067 5747.8 1
  206.0836 5855.2 1
  207.0927 6734.6 2
  211.0755 368755.5 112
  212.0786 8242.2 2
  220.087 20948.4 6
  221.1074 16622.5 5
  222.1153 16913.5 5
  233.0951 11542.2 3
  234.1027 42216.5 12
  235.1112 8587.8 2
  236.118 8192.6 2
  246.0898 12648.9 3
  246.1028 25707.1 7
  247.0978 20085.7 6
  247.1108 31600.2 9
  248.1055 5561.2 1
  248.1183 16734.7 5
  254.1048 16603.7 5
  259.0974 17813.8 5
  260.1058 100619.6 30
  261.1137 1402862.3 427
  262.1224 92909.6 28
  263.1308 7414.3 2
  272.1054 4484.7 1
  273.1136 54733.6 16
  274.1215 139013 42
  275.1293 778126.4 236
  276.1371 3280710.4 999
  277.1405 104084.3 31
  279.1002 13507.7 4
  287.1291 118692.1 36
  288.1369 69180.8 21
  289.1448 1123431.9 342
  290.1486 27651.2 8
  301.1449 43437.1 13
  302.1526 34100.8 10
  303.1605 504939.6 153
  304.164 12146.1 3
  305.176 151587.8 46
  306.1805 3615.6 1
  308.1262 6239.9 1
  317.176 27672.5 8
  409.1436 3435.9 1
  411.1612 7504.6 2
  425.1762 16482 5
  439.1538 9933 3
  439.1913 11044.5 3
  441.2068 15559.7 4
  451.1549 8679.3 2
  452.163 6500.4 1
  453.1724 19380.8 5
  455.1873 9342.3 2
  465.1714 8696.1 2
  467.1868 66439.9 20
  468.1912 5529.8 1
  471.1807 14861.6 4
  483.1816 7862.1 2
  485.1972 62993.2 19
  497.233 9589.3 2
//