ACCESSION: MSBNK-Eawag-EQ303022
RECORD_TITLE: Trospium; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-001j-5900000000-b29dcaa4e6794c2c6ba0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0539 C6H7+ 1 79.0542 -3.75
81.0571 C5H7N+ 1 81.0573 -2.85
81.0696 C6H9+ 1 81.0699 -3.66
82.0649 C5H8N+ 1 82.0651 -3.24
83.0727 C5H9N+ 1 83.073 -3.26
83.0853 C6H11+ 1 83.0855 -3.33
84.0805 C5H10N+ 1 84.0808 -3.64
91.0539 C7H7+ 1 91.0542 -3.7
93.0695 C7H9+ 1 93.0699 -3.73
94.0648 C6H8N+ 1 94.0651 -3.04
95.0488 C6H7O+ 1 95.0491 -3.7
95.0852 C7H11+ 1 95.0855 -3.65
96.0804 C6H10N+ 1 96.0808 -3.91
97.0883 C6H11N+ 1 97.0886 -3.61
98.0961 C6H12N+ 1 98.0964 -3.63
100.0753 C5H10NO+ 1 100.0757 -3.7
105.0331 C7H5O+ 1 105.0335 -3.53
105.0444 C6H5N2+ 1 105.0447 -2.8
108.0804 C7H10N+ 1 108.0808 -3.38
109.0882 C7H11N+ 1 109.0886 -3.4
110.0961 C7H12N+ 1 110.0964 -3.41
111.0801 C7H11O+ 1 111.0804 -3.07
120.0804 C8H10N+ 1 120.0808 -2.8
121.0882 C8H11N+ 1 121.0886 -3.06
122.0959 C8H12N+ 1 122.0964 -4.06
123.1038 C8H13N+ 1 123.1043 -4.07
124.1118 C8H14N+ 1 124.1121 -2.22
134.096 C9H12N+ 1 134.0964 -3.1
135.1037 C9H13N+ 1 135.1043 -4.15
136.1117 C9H14N+ 1 136.1121 -2.98
137.1192 C9H15N+ 1 137.1199 -4.75
138.1272 C9H16N+ 1 138.1277 -3.52
150.127 C10H16N+ 1 150.1277 -4.7
162.1274 C11H16N+ 1 162.1277 -2.2
164.1429 C11H18N+ 1 164.1434 -3.02
182.1534 C11H20NO+ 1 182.1539 -3.08
183.0795 C13H11O+ 1 183.0804 -4.92
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0384 3273066.26 11
77.0383 3191987.989 10
79.0539 1588100.6 5
81.0571 2206688.7 7
81.0696 2086531.7 7
82.0649 2987155.4 10
83.0727 360129.6 1
83.0853 1524363.7 5
84.0805 7293702.8 25
91.0539 57953262.2 198
93.0695 85304743.6 292
94.0648 2663515 9
95.0488 32962463.5 112
95.0852 34044124 116
96.0804 16990321.5 58
97.0883 49312791.1 169
98.0961 35312590.5 121
100.0753 1704539.5 5
105.0331 11781912.4 40
105.0444 7805075.5 26
108.0804 10029244.9 34
109.0882 1339614.8 4
110.0961 12046232.6 41
111.0801 2782918.9 9
120.0804 5018809.8 17
121.0882 578248.4 1
122.0959 18641557.8 63
123.1038 6689268.5 22
124.1118 1529254.7 5
134.096 2717945.1 9
135.1037 1769164.2 6
136.1117 9426485.4 32
137.1192 310542.5 1
138.1272 61643337 211
150.127 2559037.8 8
162.1274 462925.1 1
164.1429 86926253.1 297
182.1534 291454972.1 999
183.0795 310081.1 1
//
