ACCESSION: MSBNK-Eawag-EQ303020
RECORD_TITLE: Trospium; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-01q9-1900000000-116e703c48227e54d9e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0804 C5H10N+ 1 84.0808 -3.87
91.0539 C7H7+ 1 91.0542 -3.92
93.0695 C7H9+ 1 93.0699 -3.83
95.0488 C6H7O+ 1 95.0491 -3.49
95.0852 C7H11+ 1 95.0855 -3.75
97.0882 C6H11N+ 1 97.0886 -3.72
98.0961 C6H12N+ 1 98.0964 -3.83
105.0331 C7H5O+ 1 105.0335 -3.91
105.0443 C6H5N2+ 1 105.0447 -4.04
108.0804 C7H10N+ 1 108.0808 -3.01
110.0961 C7H12N+ 1 110.0964 -3.32
120.0803 C8H10N+ 1 120.0808 -3.63
122.0959 C8H12N+ 1 122.0964 -4.55
123.1038 C8H13N+ 1 123.1043 -4.07
136.1117 C9H14N+ 1 136.1121 -2.69
138.1272 C9H16N+ 1 138.1277 -3.52
150.1272 C10H16N+ 1 150.1277 -3.84
164.1428 C11H18N+ 1 164.1434 -3.33
165.1505 C11H19N+ 1 165.1512 -4.37
182.1533 C11H20NO+ 1 182.1539 -3.41
183.0798 C13H11O+ 1 183.0804 -3.61
392.2207 C25H30NO3+ 1 392.222 -3.26
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
84.0804 3935949.3 6
91.0539 13215863 23
93.0695 58947306 103
95.0488 4829804.1 8
95.0852 26900378.5 47
97.0882 10466534.2 18
98.0961 3965652.4 6
105.0331 2549301.5 4
105.0443 1259063.9 2
108.0804 1641527.3 2
110.0961 4463768.5 7
120.0803 682142 1
122.0959 7598631.5 13
123.1038 9740749.9 17
136.1117 6523203.2 11
138.1272 10402753.1 18
150.1272 2588233.5 4
164.1428 456057653.9 797
165.1505 5993515.3 10
182.1533 571637266.7 999
183.0798 1902469.8 3
392.2207 21610766.2 37
//
