ACCESSION: MSBNK-BAFG-CSL23111014617
RECORD_TITLE: Trospium; 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$NAME: Trospium
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₅H₃₀NO₃⁺
CH$EXACT_MASS: 392.222
CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O
CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1
CH$LINK: CAS 47608-32-2
CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 7.411 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 392.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00os-9000000000-bb0e965fe79a40ee5202
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.0223 2.6 115
  41.0378 3.4 151
  51.0216 4 178
  54.0323 5.4 240
  55.0532 2 89
  56.0483 2.6 115
  65.037 3.8 169
  67.0525 4.8 214
  68.0473 4.2 187
  69.055 10 445
  70.063 6.5 289
  72.0788 2.6 115
  77.0357 22.4 999
  79.0519 1.4 62
  80.0467 3.7 165
  82.0619 1.5 66
  91.0501 9.7 432
  93.0665 1.3 57
  94.0611 3.4 151
  96.0771 12.4 553
  97.0842 8.1 361
  98.0921 1.5 66
  108.0764 2.5 111
  110.0913 1.3 57
  120.0762 3.7 165
  122.0924 1.5 66
  138.125 1.6 71
//