ACCESSION: MSBNK-Eawag-EQ332904
RECORD_TITLE: Tilidine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3329
CH$NAME: Tilidine
CH$NAME: ethyl (2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H23NO2
CH$EXACT_MASS: 273.17288
CH$SMILES: O=C(OCC)C2(c1ccccc1)[C@@H](\C=C/CC2)N(C)C
CH$IUPAC: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1
CH$LINK: CAS
51931-66-9
CH$LINK: PUBCHEM
CID:98526
CH$LINK: INCHIKEY
WDEFBBTXULIOBB-LDCVWXEPSA-N
CH$LINK: CHEMSPIDER
88977
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.1803
MS$FOCUSED_ION: PRECURSOR_M/Z 274.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$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$SPLASH: splash10-0a4i-1900000000-e97263e4a7731871244a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 -0.4
73.0283 C3H5O2+ 1 73.0284 -1.31
77.0383 C6H5+ 1 77.0386 -3.2
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.34
83.0491 C5H7O+ 1 83.0491 -0.26
91.0542 C7H7+ 1 91.0542 -0.51
95.0491 C6H7O+ 1 95.0491 -0.54
97.0284 C5H5O2+ 1 97.0284 -0.27
103.0543 C8H7+ 1 103.0542 0.32
105.0335 C7H5O+ 1 105.0335 0.08
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0698 C8H9+ 1 105.0699 -0.54
107.0491 C7H7O+ 1 107.0491 0.08
111.0804 C7H11O+ 1 111.0804 -0.28
115.0542 C9H7+ 1 115.0542 -0.67
117.0697 C9H9+ 1 117.0699 -1.08
119.0855 C9H11+ 1 119.0855 -0.22
123.0441 C7H7O2+ 1 123.0441 0.44
128.062 C10H8+ 1 128.0621 -0.25
129.0698 C10H9+ 1 129.0699 -0.52
131.0856 C10H11+ 1 131.0855 0.56
133.0648 C9H9O+ 1 133.0648 0.29
135.0442 C8H7O2+ 1 135.0441 1.07
141.0697 C11H9+ 1 141.0699 -0.97
142.0777 C11H10+ 1 142.0777 -0.15
143.0855 C11H11+ 1 143.0855 -0.54
145.0648 C10H9O+ 1 145.0648 0.27
145.1012 C11H13+ 1 145.1012 0.44
152.0616 C12H8+ 1 152.0621 -3.04
153.07 C12H9+ 1 153.0699 0.54
154.0778 C12H10+ 1 154.0777 0.9
155.0855 C12H11+ 1 155.0855 -0.04
156.0932 C12H12+ 1 156.0934 -1.04
157.101 C12H13+ 1 157.1012 -1.19
165.0699 C13H9+ 1 165.0699 0.32
173.0598 C11H9O2+ 1 173.0597 0.25
173.096 C12H13O+ 1 173.0961 -0.3
183.0805 C13H11O+ 1 183.0804 0.48
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
65.0386 2412347.5 1
67.0542 5684364 4
73.0283 2859675 2
77.0383 17048052 12
78.0464 1640296.6 1
79.0542 51719100 38
83.0491 13156776 9
91.0542 147509568 110
95.0491 40178008 30
97.0284 1888020.2 1
103.0543 7537590.5 5
105.0335 23770308 17
105.0447 14414720 10
105.0698 4374042 3
107.0491 5256107.5 3
111.0804 2329754.5 1
115.0542 26949156 20
117.0697 7564028.5 5
119.0855 36222816 27
123.0441 5525442 4
128.062 21530408 16
129.0698 96868776 72
131.0856 1892891.2 1
133.0648 1879302 1
135.0442 4052261.2 3
141.0697 11481729 8
142.0777 5730989.5 4
143.0855 7727121 5
145.0648 4808380 3
145.1012 2627936 1
152.0616 2226228.8 1
153.07 111307480 83
154.0778 45889552 34
155.0855 1329204736 999
156.0932 22573896 16
157.101 6289918.5 4
165.0699 13198567 9
173.0598 5198979 3
173.096 3029033.2 2
183.0805 9194167 6
//
