ACCESSION: MSBNK-BAFG-CSL23111014613
RECORD_TITLE: Trospium; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-00mk-9000000000-d3a22000e22f06d038c6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.0224 2 151
  41.0379 2.1 158
  50.0138 0.9 68
  51.0216 3.9 295
  54.0326 3.5 264
  55.0525 1.3 98
  56.0476 1.5 113
  65.0367 3.1 234
  67.0521 2.7 204
  68.0476 3.6 272
  69.0552 7.3 552
  70.0623 2.6 196
  72.0781 1.1 83
  77.0357 13.2 999
  79.0507 1.3 98
  80.0461 3.1 234
  82.0617 1 75
  91.0502 5.9 446
  93.0533 0.9 68
  93.0683 0.8 60
  94.061 1.9 143
  96.077 11.7 885
  97.0845 3.9 295
  108.0766 1.4 105
  120.0771 1.2 90
  122.0946 0.7 52
//
