ACCESSION: MSBNK-BAFG-CSL23111014627
RECORD_TITLE: Trospium; 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$NAME: Trospium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-00tb-9000000000-2a8f211b51054bf86ce6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.0229 1.9 75
  41.0381 2.6 103
  51.0217 3.7 147
  54.0324 4.6 183
  55.0528 2.3 91
  56.0477 2 79
  65.0363 3.5 139
  67.0521 6.2 247
  68.0473 4.4 175
  69.0552 11.8 471
  70.0631 8.6 343
  72.0785 4.6 183
  77.0357 25 999
  80.0462 2.8 111
  82.0619 2.1 83
  91.0506 12.3 491
  93.0655 2 79
  94.0609 3.6 143
  96.0765 13.2 527
  97.0843 12.6 503
  98.0926 3.6 143
  108.0769 2.3 91
  110.0921 2.2 87
  120.0764 2 79
  122.0919 2.7 107
  138.1234 1.8 71
  182.1495 2 79
//