ACCESSION: MSBNK-Athens_Univ-AU111705
RECORD_TITLE: Tramadol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 264.1962
MS$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$SPLASH: splash10-0adl-0900000000-b17dfc32e2eb57efaf42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0533 C9H7+ 1 115.0542 -8.25
  121.0648 C8H9O+ 1 121.0648 0.33
  128.0611 C10H8+ 1 128.0621 -7.44
  129.0688 C10H9+ 1 129.0699 -8.64
  144.0569 C10H8O+ 1 144.057 -0.72
  145.0632 C10H9O+ 1 145.0648 -10.77
  157.0636 C11H9O+ 1 157.0648 -7.9
  158.0706 C11H10O+ 1 158.0726 -13.01
  159.0786 C11H11O+ 1 159.0804 -11.47
  160.0859 C11H12O+ 1 160.0883 -14.66
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  115.0533 432 395
  121.0648 1092 999
  128.0611 904 827
  129.0688 584 534
  144.0569 1048 958
  145.0632 460 420
  157.0636 500 457
  158.0706 500 457
  159.0786 816 746
  160.0859 320 292
//