ACCESSION: MSBNK-Eawag-EQ332902
RECORD_TITLE: Tilidine; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0a4i-0900000000-c08ad1685e7b4b5c70a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0284 C3H5O2+ 1 73.0284 0.33
77.0384 C6H5+ 1 77.0386 -1.9
79.0542 C6H7+ 1 79.0542 -0.34
91.0542 C7H7+ 1 91.0542 -0.4
98.0964 C6H12N+ 1 98.0964 0.04
101.0597 C5H9O2+ 1 101.0597 0.44
105.0335 C7H5O+ 1 105.0335 0.08
107.0855 C8H11+ 1 107.0855 -0.25
111.0804 C7H11O+ 1 111.0804 -0.46
115.0539 C9H7+ 1 115.0542 -2.58
119.0855 C9H11+ 1 119.0855 -0.22
123.0439 C7H7O2+ 1 123.0441 -1.02
128.0619 C10H8+ 1 128.0621 -1.18
129.0698 C10H9+ 1 129.0699 -0.75
135.0803 C9H11O+ 1 135.0804 -0.97
143.0854 C11H11+ 1 143.0855 -1.1
151.0755 C9H11O2+ 1 151.0754 0.95
153.0701 C12H9+ 1 153.0699 1.26
155.0856 C12H11+ 1 155.0855 0.41
156.0932 C12H12+ 1 156.0934 -1.1
157.101 C12H13+ 1 157.1012 -0.81
165.0696 C13H9+ 1 165.0699 -1.56
173.0598 C11H9O2+ 1 173.0597 0.6
173.096 C12H13O+ 1 173.0961 -0.41
177.0912 C11H13O2+ 1 177.091 1.04
183.0804 C13H11O+ 1 183.0804 -0.01
185.1325 C14H17+ 1 185.1325 0.12
201.0909 C13H13O2+ 1 201.091 -0.38
201.1272 C14H17O+ 1 201.1274 -0.95
229.1224 C15H17O2+ 1 229.1223 0.19
274.1801 C17H24NO2+ 1 274.1802 -0.06
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
73.0284 2654182 1
77.0384 8594514 5
79.0542 23329698 14
91.0542 23300220 14
98.0964 4980850.5 3
101.0597 1827970.1 1
105.0335 3683262 2
107.0855 2354937 1
111.0804 8255182 5
115.0539 1693552.8 1
119.0855 16780574 10
123.0439 6843240 4
128.0619 1995250.5 1
129.0698 19640666 12
135.0803 1641436.5 1
143.0854 5250505 3
151.0755 5552624.5 3
153.0701 2920422 1
155.0856 1631331200 999
156.0932 4860878.5 2
157.101 30363564 18
165.0696 2767104 1
173.0598 16930976 10
173.096 10067266 6
177.0912 3516045.5 2
183.0804 57283952 35
185.1325 2529358.5 1
201.0909 40092584 24
201.1272 12568922 7
229.1224 64513536 39
274.1801 65373612 40
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