ACCESSION: MSBNK-BAFG-CSL23111014615
RECORD_TITLE: Trospium; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00mn-9100000000-de85f9be5a619eecea25
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0221 1.6 64
  41.0379 1.6 64
  51.0217 2.9 117
  54.0321 2.7 109
  55.0528 1.9 76
  56.0475 2.5 101
  65.0361 2.7 109
  67.0521 5.7 230
  68.0468 3 121
  69.055 11.6 469
  70.0628 8.8 355
  72.0779 5 202
  77.0357 24.7 999
  79.0512 1.8 72
  80.0459 2.8 113
  82.0616 1.3 52
  91.0501 14.7 594
  93.0653 3.6 145
  94.0605 3.3 133
  96.0768 14.4 582
  97.0845 14.5 586
  98.0919 4.5 182
  108.0762 3.1 125
  110.092 2.4 97
  120.0764 2.5 101
  122.0918 3.3 133
  136.1076 1.5 60
  138.1231 7 283
  182.1488 5.7 230
//