ACCESSION: MSBNK-BAFG-CSL23111014616
RECORD_TITLE: Trospium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0v00-9000000000-cdcc689cbfa33b13e478
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.022 2.7 421
  41.0378 2.3 359
  42.0328 0.6 93
  50.0144 1.3 202
  51.0215 5.2 811
  53.0371 0.7 109
  54.032 3.9 608
  55.0529 0.8 124
  56.0476 0.8 124
  65.0363 2.5 390
  67.0523 1 156
  68.0468 1.9 296
  69.0549 2.4 374
  70.0628 1 156
  72.0782 0.4 62
  77.0355 6.4 999
  79.0507 1.2 187
  80.046 2.2 343
  82.0613 0.5 78
  91.0511 2 312
  93.0527 0.5 78
  94.0608 1.8 280
  96.0764 4 624
  97.0859 0.4 62
  120.0774 0.7 109
//