ACCESSION: MSBNK-Eawag-EQ332905
RECORD_TITLE: Tilidine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-0a4i-2900000000-b4c9961616ef555bf4b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.33
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 -0.25
  73.0284 C3H5O2+ 1 73.0284 0.47
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0464 C6H6+ 1 78.0464 -0.28
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0335 C5H5O+ 1 81.0335 -0.01
  83.0491 C5H7O+ 1 83.0491 -0.14
  91.0542 C7H7+ 1 91.0542 -0.4
  95.0491 C6H7O+ 1 95.0491 -0.33
  97.0283 C5H5O2+ 1 97.0284 -0.99
  98.0964 C6H12N+ 1 98.0964 0.14
  103.0542 C8H7+ 1 103.0542 -0.26
  104.0621 C8H8+ 1 104.0621 0.18
  105.0335 C7H5O+ 1 105.0335 0.08
  105.0447 C6H5N2+ 1 105.0447 -0.14
  105.0698 C8H9+ 1 105.0699 -0.35
  107.0491 C7H7O+ 1 107.0491 -0.11
  111.0803 C7H11O+ 1 111.0804 -1.09
  115.0542 C9H7+ 1 115.0542 -0.49
  116.0619 C9H8+ 1 116.0621 -1.65
  117.0698 C9H9+ 1 117.0699 -0.48
  119.0855 C9H11+ 1 119.0855 -0.39
  123.0438 C7H7O2+ 1 123.0441 -2.4
  127.054 C10H7+ 1 127.0542 -1.47
  128.062 C10H8+ 1 128.0621 -0.25
  129.0698 C10H9+ 1 129.0699 -0.36
  131.0492 C9H7O+ 1 131.0491 0.52
  131.0855 C10H11+ 1 131.0855 -0.28
  135.0441 C8H7O2+ 1 135.0441 0.33
  141.0698 C11H9+ 1 141.0699 -0.54
  142.0778 C11H10+ 1 142.0777 0.83
  143.0856 C11H11+ 1 143.0855 0.23
  145.0649 C10H9O+ 1 145.0648 0.61
  145.1012 C11H13+ 1 145.1012 0.09
  152.0619 C12H8+ 1 152.0621 -0.67
  153.0699 C12H9+ 1 153.0699 0.28
  154.0777 C12H10+ 1 154.0777 0.18
  155.0855 C12H11+ 1 155.0855 -0.43
  156.0933 C12H12+ 1 156.0934 -0.46
  165.0699 C13H9+ 1 165.0699 0.02
  168.0569 C12H8O+ 1 168.057 -0.39
  173.096 C12H13O+ 1 173.0961 -0.47
  181.076 C12H9N2+ 1 181.076 0.03
  183.0805 C13H11O+ 1 183.0804 0.32
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0387 1686055.9 2
  65.0386 4172091 6
  67.0542 7109936.5 10
  73.0284 1706858.6 2
  77.0385 36631608 54
  78.0464 3710260.8 5
  79.0542 49718344 73
  81.0335 2410441.5 3
  83.0491 11589278 17
  91.0542 179448880 266
  95.0491 106443680 157
  97.0283 1401802.6 2
  98.0964 696665.8 1
  103.0542 12313238 18
  104.0621 2384066.8 3
  105.0335 22024818 32
  105.0447 42114744 62
  105.0698 3459473.8 5
  107.0491 5883659 8
  111.0803 744652.8 1
  115.0542 60133360 89
  116.0619 853463.6 1
  117.0698 9683518 14
  119.0855 23196652 34
  123.0438 1401508.2 2
  127.054 2634899 3
  128.062 49236308 72
  129.0698 120486216 178
  131.0492 768662.4 1
  131.0855 1524561.9 2
  135.0441 934816.7 1
  141.0698 17574428 26
  142.0778 6511850.5 9
  143.0856 2370111.8 3
  145.0649 11293622 16
  145.1012 1756696.2 2
  152.0619 7558350 11
  153.0699 192005040 284
  154.0777 91831816 136
  155.0855 673836096 999
  156.0933 13132357 19
  165.0699 12186565 18
  168.0569 692809.5 1
  173.096 696132.5 1
  181.076 724042.4 1
  183.0805 2248536.2 3
//