ACCESSION: MSBNK-UFZ-WANA0618237762PH
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Telmisartan
CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₃H₃₀N₄O₂
CH$EXACT_MASS: 514.2368762
CH$SMILES: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min

MS$FOCUSED_ION: BASE_PEAK 515.2449
MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7976923.5
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 3.11.2

PK$SPLASH: splash10-004i-0190000000-f9e0671ef4fc4bdc14af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.94
  92.0495 C6H6N+ 1 92.0495 0.62
  103.0418 C7H5N+ 1 103.0417 1.73
  105.034 C7H5O+ 1 105.0335 4.51
  105.0449 C6H5N2+ 1 105.0447 1.21
  106.0652 C7H8N+ 1 106.0651 0.81
  115.0546 C9H7+ 1 115.0542 3.31
  131.0604 C8H7N2+ 1 131.0604 0.31
  133.0286 C8H5O2+ 1 133.0284 1.78
  133.0761 C8H9N2+ 1 133.076 0.66
  141.07 C11H9+ 1 141.0699 1.2
  144.0683 C9H8N2+ 1 144.0682 0.56
  145.0759 C9H9N2+ 1 145.076 -1.03
  152.0623 C12H8+ 1 152.0621 1.45
  153.0699 C12H9+ 1 153.0699 0.04
  154.078 C12H10+ 1 154.0777 1.91
  155.0857 C12H11+ 1 155.0855 0.91
  157.0758 C10H9N2+ 1 157.076 -1.71
  165.0701 C13H9+ 1 165.0699 1.21
  167.0856 C13H11+ 1 167.0855 0.66
  168.0571 C12H8O+ 1 168.057 0.8
  170.0715 C10H8N3+ 1 170.0713 1.07
  171.0915 C11H11N2+ 1 171.0917 -1
  183.0806 C13H11O+ 1 183.0804 1.01
  193.065 C14H9O+ 1 193.0648 1.08
  211.0756 C14H11O2+ 1 211.0754 1.15
  221.1072 C15H13N2+ 1 221.1073 -0.41
  222.1155 C15H14N2+ 1 222.1151 1.8
  234.1033 C17H14O+ 2 234.1039 -2.71
  235.1119 C17H15O+ 1 235.1117 0.49
  246.0908 C17H12NO+ 2 246.0913 -2.08
  247.0984 C17H13NO+ 2 247.0992 -2.93
  247.1111 C18H15O+ 2 247.1117 -2.51
  261.1138 C16H13N4+ 2 261.1135 1.35
  273.1139 C17H13N4+ 2 273.1135 1.55
  275.1295 C17H15N4+ 2 275.1291 1.55
  276.1372 C17H16N4+ 2 276.1369 0.83
  287.1295 C18H15N4+ 2 287.1291 1.22
  288.1377 C20H18NO+ 2 288.1383 -2.22
  289.145 C18H17N4+ 2 289.1448 0.8
  301.1447 C19H17N4+ 2 301.1448 -0.31
  302.1535 C21H20NO+ 2 302.1539 -1.36
  303.1607 C19H19N4+ 2 303.1604 0.81
  305.1762 C19H21N4+ 2 305.1761 0.31
  317.1754 C20H21N4+ 1 317.1761 -2.16
  467.1863 C31H23N4O+ 2 467.1866 -0.8
  485.1969 C31H25N4O2+ 1 485.1972 -0.66
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  79.0542 4693 7
  92.0495 1705.1 2
  103.0418 1449.9 2
  105.034 2333.7 3
  105.0449 1536.1 2
  106.0652 21332 34
  115.0546 3541 5
  131.0604 4450.3 7
  133.0286 9282.9 15
  133.0761 7992.7 12
  141.07 4195.1 6
  144.0683 10445 16
  145.0759 4674.1 7
  152.0623 25757.7 41
  153.0699 9065.6 14
  154.078 2919.7 4
  155.0857 21648.2 34
  157.0758 2241.9 3
  165.0701 63307.7 102
  167.0856 10448 16
  168.0571 5799.1 9
  170.0715 5476 8
  171.0915 2650.5 4
  183.0806 13605.3 21
  193.065 65833.2 106
  211.0756 77778.8 125
  221.1072 3025.6 4
  222.1155 8156.3 13
  234.1033 10677 17
  235.1119 2091.7 3
  246.0908 1631.6 2
  247.0984 3839.7 6
  247.1111 10575.3 17
  261.1138 294275.4 475
  273.1139 10168.2 16
  275.1295 148905.7 240
  276.1372 618170.6 999
  287.1295 20312.9 32
  288.1377 11107.6 17
  289.145 195655.9 316
  301.1447 7643.9 12
  302.1535 5392.5 8
  303.1607 82075.6 132
  305.1762 21384.6 34
  317.1754 2537.8 4
  467.1863 2629.5 4
  485.1969 2699.3 4
//