ACCESSION: MSBNK-Eawag-EQ332903
RECORD_TITLE: Tilidine; LC-ESI-QFT; MS2; CE: 45; 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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$SPLASH: splash10-0a4i-0900000000-c1ed72bfa221aedf2a54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.25
73.0284 C3H5O2+ 1 73.0284 0.06
77.0384 C6H5+ 1 77.0386 -1.64
79.0542 C6H7+ 1 79.0542 -0.46
83.0491 C5H7O+ 1 83.0491 -0.02
91.0542 C7H7+ 1 91.0542 -0.51
95.0491 C6H7O+ 1 95.0491 -0.43
98.0963 C6H12N+ 1 98.0964 -0.98
103.0542 C8H7+ 1 103.0542 0.03
105.0335 C7H5O+ 1 105.0335 -0.3
105.0699 C8H9+ 1 105.0699 0.03
107.0491 C7H7O+ 1 107.0491 -0.67
111.0805 C7H11O+ 1 111.0804 0.17
115.0542 C9H7+ 1 115.0542 -0.49
117.0697 C9H9+ 1 117.0699 -1.85
119.0855 C9H11+ 1 119.0855 -0.22
123.044 C7H7O2+ 1 123.0441 -0.21
128.062 C10H8+ 1 128.0621 -0.4
129.0698 C10H9+ 1 129.0699 -0.59
135.0444 C8H7O2+ 1 135.0441 2.62
135.0804 C9H11O+ 1 135.0804 -0.6
141.0699 C11H9+ 1 141.0699 -0.05
142.0778 C11H10+ 1 142.0777 0.62
143.0854 C11H11+ 1 143.0855 -0.75
145.1012 C11H13+ 1 145.1012 0.44
151.0753 C9H11O2+ 1 151.0754 -0.17
153.07 C12H9+ 1 153.0699 0.87
154.0782 C12H10+ 1 154.0777 3.3
155.0856 C12H11+ 1 155.0855 0.15
156.0932 C12H12+ 1 156.0934 -1.04
157.101 C12H13+ 1 157.1012 -0.81
165.0699 C13H9+ 1 165.0699 0.14
173.0598 C11H9O2+ 1 173.0597 0.25
173.096 C12H13O+ 1 173.0961 -0.41
183.0804 C13H11O+ 1 183.0804 -0.06
201.091 C13H13O2+ 1 201.091 0.22
201.1268 C14H17O+ 1 201.1274 -3.14
229.1223 C15H17O2+ 1 229.1223 -0.11
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
67.0542 2295232.8 1
73.0284 3057728.2 1
77.0384 9866436 6
79.0542 41795756 26
83.0491 5170293.5 3
91.0542 82763792 52
95.0491 8308306 5
98.0963 2351448.5 1
103.0542 4019775.2 2
105.0335 15670703 9
105.0699 2701654.2 1
107.0491 3005698.8 1
111.0805 5502564.5 3
115.0542 6694595.5 4
117.0697 2490536.2 1
119.0855 32555822 20
123.044 9566853 6
128.062 5748386 3
129.0698 52387820 33
135.0444 2923701.8 1
135.0804 2095017.5 1
141.0699 3672225.2 2
142.0778 1653660.1 1
143.0854 8944542 5
145.1012 3431160.2 2
151.0753 2066643.4 1
153.07 17944924 11
154.0782 8057444.5 5
155.0856 1580910080 999
156.0932 19716102 12
157.101 22174298 14
165.0699 8057933 5
173.0598 16985442 10
173.096 13046192 8
183.0804 35727060 22
201.091 7777128.5 4
201.1268 2725761 1
229.1223 1924773 1
//
