ACCESSION: MSBNK-BAFG-CSL2311107870
RECORD_TITLE: Telmisartan; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Telmisartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₃₃H₃₀N₄O₂
CH$EXACT_MASS: 514.2369
CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C
CH$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: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.861 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0990-0490000000-8ff3cc6b5c7e61e706c8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0448 0.5 166
  77.0412 1.3 432
  92.0521 0.4 133
  115.0526 0.8 266
  128.0635 0.5 166
  131.0621 0.5 166
  139.0544 0.7 233
  143.0587 0.5 166
  152.0622 1.6 532
  153.0709 0.9 299
  156.0631 0.4 133
  164.0634 0.5 166
  165.0697 3 999
  168.0544 0.4 133
  193.0737 0.8 266
  205.0773 0.7 233
  206.0827 1 333
  207.086 0.8 266
  218.0693 0.5 166
  219.0902 0.5 166
  220.088 1.1 366
  231.0768 0.9 299
  232.0832 0.7 233
  233.0947 1.1 366
  234.1043 0.8 266
  244.0855 0.6 199
  245.083 0.8 266
  246.0979 1.7 566
  258.0861 0.4 133
  259.0968 2 666
  260.1061 1.7 566
  261.1123 2.3 765
  273.115 1.6 532
  275.1297 1.2 399
//