ACCESSION: MSBNK-Eawag-EQ303018
RECORD_TITLE: Trospium; LC-ESI-QFT; MS2; CE: 30; R=35000; [M]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3030

CH$NAME: Trospium
CH$NAME: spiro[8-azoniabicyclo[3.2.1]octane-8,1`-azolidin-1-ium]-3-yl 2-hydroxy-2,2-diphenylacetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₃₀NO₃⁺
CH$EXACT_MASS: 392.22257
CH$SMILES: OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
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: PUBCHEM CID:5596
CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5394

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 392.2208
MS$FOCUSED_ION: PRECURSOR_M/Z 392.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0006-0209000000-c87cd80d0dddfa089a0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0695 C7H9+ 1 93.0699 -3.94
  164.1428 C11H18N+ 1 164.1434 -3.27
  165.1506 C11H19N+ 1 165.1512 -3.76
  182.1533 C11H20NO+ 1 182.1539 -3.3
  392.2207 C25H30NO3+ 1 392.222 -3.34
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.0695 1780373 2
  164.1428 159349274.6 196
  165.1506 1369716.7 1
  182.1533 85288090.4 105
  392.2207 808409019.6 999
//