ACCESSION: MSBNK-Eawag-EQ303021
RECORD_TITLE: Trospium; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-001i-2900000000-753ef0244eb64c0acc80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -2.11
81.057 C5H7N+ 1 81.0573 -3.34
81.0696 C6H9+ 1 81.0699 -3.54
82.0648 C5H8N+ 1 82.0651 -3.97
83.0727 C5H9N+ 1 83.073 -2.78
83.0852 C6H11+ 1 83.0855 -3.69
84.0805 C5H10N+ 1 84.0808 -3.52
91.0539 C7H7+ 1 91.0542 -3.81
93.0695 C7H9+ 1 93.0699 -3.83
95.0488 C6H7O+ 1 95.0491 -3.7
95.0852 C7H11+ 1 95.0855 -3.75
96.0804 C6H10N+ 1 96.0808 -4.01
97.0883 C6H11N+ 1 97.0886 -3.61
98.0961 C6H12N+ 1 98.0964 -3.32
100.0753 C5H10NO+ 1 100.0757 -3.6
105.0331 C7H5O+ 1 105.0335 -3.63
105.0444 C6H5N2+ 1 105.0447 -2.9
108.0804 C7H10N+ 1 108.0808 -3.38
110.096 C7H12N+ 1 110.0964 -3.78
111.08 C7H11O+ 1 111.0804 -3.97
120.0803 C8H10N+ 1 120.0808 -4.05
121.0882 C8H11N+ 1 121.0886 -3.06
122.0959 C8H12N+ 1 122.0964 -4.14
123.1037 C8H13N+ 1 123.1043 -4.15
124.1116 C8H14N+ 1 124.1121 -3.83
134.0959 C9H12N+ 1 134.0964 -4.14
135.1036 C9H13N+ 1 135.1043 -4.82
136.1116 C9H14N+ 1 136.1121 -3.35
137.1195 C9H15N+ 1 137.1199 -2.78
138.1272 C9H16N+ 1 138.1277 -3.59
150.1271 C10H16N+ 1 150.1277 -4.44
162.1272 C11H16N+ 1 162.1277 -3
164.1429 C11H18N+ 1 164.1434 -3.2
165.1504 C11H19N+ 1 165.1512 -4.85
182.1533 C11H20NO+ 1 182.1539 -3.24
183.0799 C13H11O+ 1 183.0804 -2.85
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
79.0541 569380.2 1
81.057 702415.7 1
81.0696 1476588.4 3
82.0648 1725378 3
83.0727 551284.3 1
83.0852 510400.1 1
84.0805 6739554.6 13
91.0539 36409269.2 73
93.0695 85966790.1 174
95.0488 16968526.3 34
95.0852 40897606.2 83
96.0804 9309710.9 18
97.0883 28399645.6 57
98.0961 17432567.8 35
100.0753 564338.4 1
105.0331 6837507 13
105.0444 3594953.7 7
108.0804 4932971.4 10
110.096 7409899.5 15
111.08 1866846.9 3
120.0803 3702152.8 7
121.0882 559635 1
122.0959 13517353.3 27
123.1037 8397558.2 17
124.1116 720586 1
134.0959 1501613.1 3
135.1036 767813.9 1
136.1116 8319097.4 16
137.1195 786379.4 1
138.1272 38342488.4 77
150.1271 3050459.3 6
162.1272 662120.6 1
164.1429 212602450.1 431
165.1504 686004.1 1
182.1533 491692000.1 999
183.0799 540797.4 1
//
