ACCESSION: MSBNK-Athens_Univ-AU208502
RECORD_TITLE: Tramadol N-Oxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2085

CH$NAME: Tramadol N-Oxide
CH$NAME: 1-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₅NO₃
CH$EXACT_MASS: 279.1834437
CH$SMILES: COC1=CC=CC(=C1)C1(O)CCCCC1C[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
CH$LINK: CAS 147441-56-3
CH$LINK: PUBCHEM CID:22016064
CH$LINK: INCHIKEY HBXKSXMNNGHBEA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10751867

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 5.1 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$FOCUSED_ION: BASE_PEAK 280.1905
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1907
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$SPLASH: splash10-03di-0290000000-69771cddc37c7ce2ca1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0433 C8H7O2+ 1 135.0441 -5.8
  136.0467 C7[13]CH7O2+ 1 136.0474 -5.15
  147.0798 C10H11O+ 1 147.0804 -4.46
  159.0793 C11H11O+ 1 159.0804 -7.06
  160.0835 C6H12N2O3+ 1 160.0842 -4.65
  173.0953 C12H13O+ 1 173.0961 -4.6
  201.1269 C14H17O+ 1 201.1274 -2.65
  202.1299 C13[13]CH17O+ 1 202.1308 -4.45
  262.18 C16H24NO2+ 1 262.1802 -0.69
  263.1836 C15[13]CH24NO2+ 1 263.1834 0.76
  264.186 C14[13]C2H24NO2+ 1 264.1862 -0.76
  280.1906 C16H26NO3+ 1 280.1907 -0.52
  281.1941 C15[13]CH26NO3+ 1 281.194 0.36
  282.1962 C14[13]C2H26NO3+ 1 282.1966 -1.42
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  135.0433 243776 347
  136.0467 18344 26
  147.0798 4624 6
  159.0793 18936 26
  160.0835 3556 5
  173.0953 6244 8
  201.1269 125724 179
  202.1299 19016 27
  262.18 700980 999
  263.1836 87840 125
  264.186 7576 10
  280.1906 327188 466
  281.1941 52308 75
  282.1962 4464 6
//