ACCESSION: MSBNK-Eawag-EQ303019
RECORD_TITLE: Trospium; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-03e9-0901000000-a1a8d5e39358454e65b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0805 C5H10N+ 1 84.0808 -2.8
91.0538 C7H7+ 1 91.0542 -4.36
93.0695 C7H9+ 1 93.0699 -3.62
95.0487 C6H7O+ 1 95.0491 -4.12
95.0852 C7H11+ 1 95.0855 -3.75
96.0804 C6H10N+ 1 96.0808 -3.81
97.0882 C6H11N+ 1 97.0886 -3.82
105.033 C7H5O+ 1 105.0335 -4.58
110.096 C7H12N+ 1 110.0964 -3.6
122.0958 C8H12N+ 1 122.0964 -4.88
123.1038 C8H13N+ 1 123.1043 -3.74
136.1118 C9H14N+ 1 136.1121 -2.1
138.1272 C9H16N+ 1 138.1277 -3.88
164.1429 C11H18N+ 1 164.1434 -3.08
165.1506 C11H19N+ 1 165.1512 -3.94
182.1534 C11H20NO+ 1 182.1539 -3.19
183.08 C13H11O+ 1 183.0804 -2.3
392.2208 C25H30NO3+ 1 392.222 -3.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
84.0805 1872051.1 3
91.0538 5133714.2 9
93.0695 27858289.3 53
95.0487 1449134.8 2
95.0852 10995466.2 21
96.0804 1349809.9 2
97.0882 3347649.5 6
105.033 554255.8 1
110.096 1662937.5 3
122.0958 3391243.9 6
123.1038 4940037.9 9
136.1118 2946310.6 5
138.1272 2182126.2 4
164.1429 519470175.4 999
165.1506 6308930.3 12
182.1534 450303736.7 865
183.08 2371952.7 4
392.2208 159064936.8 305
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