MassBank Record: MSBNK-UFZ-WANA061811C9CFPH
ACCESSION: MSBNK-UFZ-WANA061811C9CFPH
RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-014j-0042690000-b8857a7ab0fb0c9f075f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
193.0649 C14H9O+ 1 193.0648 0.66
211.0755 C14H11O2+ 1 211.0754 0.77
250.1107 C16H14N2O+ 1 250.1101 2.39
275.1292 C17H15N4+ 2 275.1291 0.16
276.1371 C17H16N4+ 2 276.1369 0.66
289.145 C18H17N4+ 2 289.1448 0.74
303.1606 C19H19N4+ 2 303.1604 0.55
305.1761 C19H21N4+ 2 305.1761 0.25
317.1763 C20H21N4+ 2 317.1761 0.76
355.0168 C26HN3+ 2 355.0165 0.86
497.2328 C33H29N4O+ 1 497.2336 -1.56
515.2433 C33H31N4O2+ 1 515.2442 -1.72
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
193.0649 14175.4 80
211.0755 28776.7 163
250.1107 2113.4 11
275.1292 792.1 4
276.1371 51514.2 292
289.145 8494.5 48
303.1606 5328 30
305.1761 40218.6 228
317.1763 9795.3 55
355.0168 1170.2 6
497.2328 129871.9 736
515.2433 176044.1 999
//