ACCESSION: MSBNK-UFZ-WANA0618213166PH
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-004i-0190000000-be2c9fd55b5f56f66d1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.03
  106.0652 C7H8N+ 1 106.0651 0.38
  133.0285 C8H5O2+ 1 133.0284 0.52
  133.0763 C8H9N2+ 1 133.076 1.81
  141.0703 C11H9+ 1 141.0699 2.82
  144.0676 C9H8N2+ 1 144.0682 -4.31
  152.0622 C12H8+ 1 152.0621 1.05
  153.0697 C12H9+ 1 153.0699 -1.26
  155.0856 C12H11+ 1 155.0855 0.71
  165.0701 C13H9+ 1 165.0699 1.3
  166.0773 C13H10+ 1 166.0777 -2.28
  167.0857 C13H11+ 1 167.0855 0.93
  170.0714 C10H8N3+ 1 170.0713 0.71
  171.0912 C11H11N2+ 1 171.0917 -2.61
  183.0806 C13H11O+ 1 183.0804 0.85
  193.065 C14H9O+ 1 193.0648 1
  211.0756 C14H11O2+ 1 211.0754 1
  221.107 C15H13N2+ 1 221.1073 -1.51
  222.1157 C15H14N2+ 1 222.1151 2.69
  235.1108 C17H15O+ 2 235.1117 -3.86
  247.0997 C17H13NO+ 1 247.0992 2.19
  247.1111 C18H15O+ 2 247.1117 -2.58
  260.1064 C18H14NO+ 2 260.107 -2.46
  261.1138 C16H13N4+ 2 261.1135 1.24
  273.1141 C17H13N4+ 2 273.1135 2.22
  274.1221 C19H16NO+ 2 274.1226 -2.07
  275.1296 C17H15N4+ 2 275.1291 1.77
  276.1372 C17H16N4+ 2 276.1369 0.83
  287.1295 C18H15N4+ 2 287.1291 1.22
  288.1377 C20H18NO+ 2 288.1383 -2.22
  289.1449 C18H17N4+ 2 289.1448 0.59
  301.145 C19H17N4+ 2 301.1448 0.71
  302.1533 C21H20NO+ 2 302.1539 -2.07
  303.1606 C19H19N4+ 2 303.1604 0.51
  305.1763 C19H21N4+ 2 305.1761 0.61
  317.1763 C20H21N4+ 2 317.1761 0.63
  467.187 C31H23N4O+ 2 467.1866 0.7
  485.1972 C31H25N4O2+ 1 485.1972 0.09
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  79.0542 4541 1
  106.0652 27533.6 9
  133.0285 17816.3 6
  133.0763 5496.6 1
  141.0703 7237.1 2
  144.0676 6282.3 2
  152.0622 37244.3 13
  153.0697 10695.9 3
  155.0856 44229.6 15
  165.0701 88338.7 31
  166.0773 27160.7 9
  167.0857 29464.2 10
  170.0714 3722 1
  171.0912 4392.2 1
  183.0806 40766.4 14
  193.065 275439.8 97
  211.0756 408336.2 143
  221.107 3141.1 1
  222.1157 9842.8 3
  235.1108 4498.2 1
  247.0997 5313.1 1
  247.1111 12748.3 4
  260.1064 20071 7
  261.1138 330594.3 116
  273.1141 12273 4
  274.1221 31328.1 11
  275.1296 235389.2 82
  276.1372 2833717 999
  287.1295 31561.2 11
  288.1377 28950.6 10
  289.1449 670356.6 236
  301.145 14813.5 5
  302.1533 23312.5 8
  303.1606 301814.4 106
  305.1763 134653 47
  317.1763 37014.4 13
  467.187 23450.2 8
  485.1972 15671.8 5
//