ACCESSION: MSBNK-BAFG-CSL2311107878
RECORD_TITLE: Telmisartan; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-03xr-0290000000-f8caea42a52bc2b6f8cb
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77.0412 0.7 131
  92.051 0.6 113
  115.0555 0.8 150
  131.0607 0.5 94
  133.0743 0.5 94
  143.0635 0.9 169
  152.0622 1.2 226
  153.0705 0.6 113
  164.0644 0.5 94
  165.0685 2.9 546
  168.0576 0.4 75
  169.079 0.5 94
  193.0784 0.8 150
  206.0813 1.1 207
  207.0915 1 188
  218.0725 0.7 131
  219.0795 1.2 226
  220.0862 0.9 169
  231.0818 0.6 113
  232.0884 1 188
  233.0942 0.8 150
  234.1009 1.3 245
  244.086 0.4 75
  245.0804 0.4 75
  245.0932 0.7 131
  246.0974 1.2 226
  258.0897 0.4 75
  259.1002 1.7 320
  260.1047 2.9 546
  261.1132 5.3 999
  271.0956 0.8 150
  273.1141 2.3 433
  274.121 1.1 207
  275.1303 2.1 395
  276.133 0.7 131
  287.1281 0.8 150
  289.148 0.8 150
  301.1421 0.4 75
  423.1625 0.5 94
//