ACCESSION: MSBNK-UFZ-WANA061813D9F1PH
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 10.396 min

MS$FOCUSED_ION: BASE_PEAK 301.075
MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3278724.25
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$SPLASH: splash10-004i-0191100000-795f12fdfa989be8b74a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0861 C13H11+ 1 167.0855 3.69
  193.0653 C14H9O+ 1 193.0648 2.64
  211.0759 C14H11O2+ 1 211.0754 2.65
  262.122 C18H16NO+ 2 262.1226 -2.54
  275.1297 C17H15N4+ 2 275.1291 2.15
  276.1376 C19H18NO+ 2 276.1383 -2.33
  289.1455 C20H19NO+ 2 289.1461 -2.22
  303.161 C19H19N4+ 2 303.1604 1.76
  305.1768 C21H23NO+ 2 305.1774 -1.95
  317.1768 C20H21N4+ 2 317.1761 2.2
  467.1859 C31H23N4O+ 2 467.1866 -1.54
  497.2332 C33H29N4O+ 1 497.2336 -0.7
  515.2436 C33H31N4O2+ 1 515.2442 -1.13
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  167.0861 1078.7 3
  193.0653 49762.1 164
  211.0759 57006.7 188
  262.122 3661.1 12
  275.1297 7636 25
  276.1376 301882.9 999
  289.1455 51608.1 170
  303.161 27627 91
  305.1768 38349.9 126
  317.1768 19388 64
  467.1859 2406.1 7
  497.2332 75426.1 249
  515.2436 17627 58
//