ACCESSION: MSBNK-UFZ-WANA061825AF82PH
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0hg9-0981000000-c3b18e98333e7db2952b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0546 C6H7+ 1 79.0542 4.28
  92.0499 C6H6N+ 1 92.0495 4.18
  103.0421 C7H5N+ 1 103.0417 4.69
  105.0338 C7H5O+ 1 105.0335 2.47
  105.0449 C6H5N2+ 1 105.0447 1.64
  106.0656 C7H8N+ 1 106.0651 4.33
  115.0546 C9H7+ 1 115.0542 3.64
  131.0609 C8H7N2+ 1 131.0604 4.39
  133.0289 C8H5O2+ 1 133.0284 3.73
  144.0689 C9H8N2+ 1 144.0682 4.69
  145.0766 C9H9N2+ 1 145.076 4.23
  152.0627 C12H8+ 1 152.0621 4.16
  153.0704 C12H9+ 1 153.0699 3.63
  154.078 C12H10+ 1 154.0777 1.81
  155.0861 C12H11+ 1 155.0855 3.76
  157.0766 C10H9N2+ 1 157.076 3.93
  165.0706 C13H9+ 1 165.0699 4.26
  166.078 C13H10+ 1 166.0777 1.76
  168.0575 C12H8O+ 1 168.057 3.07
  170.0719 C10H8N3+ 2 170.0713 3.85
  171.0924 C11H11N2+ 1 171.0917 3.99
  183.0813 C13H11O+ 1 183.0804 4.43
  193.0656 C14H9O+ 1 193.0648 4.4
  211.0762 C14H11O2+ 1 211.0754 4.04
  221.108 C15H13N2+ 1 221.1073 3.25
  222.116 C15H14N2+ 1 222.1151 3.93
  234.1034 C17H14O+ 2 234.1039 -2.25
  246.0912 C17H12NO+ 2 246.0913 -0.47
  247.0989 C17H13NO+ 2 247.0992 -0.9
  247.1115 C18H15O+ 2 247.1117 -1.15
  260.1067 C18H14NO+ 2 260.107 -1.29
  274.1223 C19H16NO+ 2 274.1226 -1.06
  288.1379 C20H18NO+ 2 288.1383 -1.27
  289.1457 C18H17N4+ 2 289.1448 3.23
  301.1454 C19H17N4+ 2 301.1448 1.92
  302.1539 C21H20NO+ 2 302.1539 -0.05
  303.1612 C21H21NO+ 2 303.1618 -1.71
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  79.0546 3873.2 70
  92.0499 2675.6 48
  103.0421 1268.8 22
  105.0338 1852.2 33
  105.0449 1875.8 33
  106.0656 14862.8 268
  115.0546 2865 51
  131.0609 2576.6 46
  133.0289 3556.9 64
  144.0689 7773.8 140
  145.0766 3423.1 61
  152.0627 13428.1 242
  153.0704 5855.7 105
  154.078 2812.1 50
  155.0861 7976.3 144
  157.0766 2244.3 40
  165.0706 40958.8 741
  166.078 4709 85
  168.0575 2566.7 46
  170.0719 2208.4 39
  171.0924 2199.7 39
  183.0813 4704.3 85
  193.0656 21896.9 396
  211.0762 15061.9 272
  221.108 3504.7 63
  222.116 4087 73
  234.1034 9926 179
  246.0912 3707.5 67
  247.0989 3035.2 54
  247.1115 6164.1 111
  260.1067 17161.8 310
  274.1223 21686.7 392
  288.1379 4961.5 89
  289.1457 55210.7 999
  301.1454 2704.3 48
  302.1539 1242.8 22
  303.1612 23093.5 417
//