ACCESSION: MSBNK-Athens_Univ-AU111702
RECORD_TITLE: Tramadol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1117

CH$NAME: Tramadol
CH$NAME: (1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₅NO₂
CH$EXACT_MASS: 263.1885290
CH$SMILES: COC1=CC(=CC=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
CH$LINK: CAS 27203-92-5
CH$LINK: CHEBI 75725
CH$LINK: KEGG C07153
CH$LINK: PUBCHEM CID:33741
CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N
CH$LINK: CHEMSPIDER 31105
CH$LINK: COMPTOX DTXSID90858931

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 264.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-03di-0090000000-62a3c5cb6717bff20e2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0633 C8H9O+ 1 121.0648 -12.41
  144.9892 C8HO3+ 1 144.992 -19.36
  159.0795 C11H11O+ 1 159.0804 -5.9
  163.002 C11HNO+ 1 163.0053 -20.13
  201.1268 C14H17O+ 1 201.1274 -3.03
  246.1839 C16H24NO+ 1 246.1852 -5.52
  247.1888 C15[13]CH24NO+ 1 247.1891 -1.55
  264.1954 C16H26NO2+ 1 264.1958 -1.68
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.0633 332 10
  144.9892 324 10
  159.0795 596 19
  163.002 468 15
  201.1268 1260 40
  246.1839 5740 184
  247.1888 1092 35
  264.1954 31120 999
//