ACCESSION: MSBNK-Athens_Univ-AU111704
RECORD_TITLE: Tramadol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.8 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$SPLASH: splash10-05fr-0900000000-f650c49b70db20869d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0644 C8H9O+ 1 121.0648 -3.59
  133.0632 C9H9O+ 1 133.0648 -12.07
  135.0786 C9H11O+ 1 135.0804 -13.44
  144.0561 C10H8O+ 1 144.057 -6.31
  145.0638 C10H9O+ 1 145.0648 -6.53
  147.0801 C10H11O+ 1 147.0804 -2.59
  158.0716 C11H10O+ 1 158.0726 -6.16
  159.0795 C11H11O+ 1 159.0804 -5.9
  160.0863 C11H12O+ 1 160.0883 -12.59
  172.0864 C12H12O+ 1 172.0883 -10.69
  173.0955 C12H13O+ 1 173.0961 -3.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  121.0644 1496 999
  133.0632 332 221
  135.0786 300 200
  144.0561 720 480
  145.0638 648 432
  147.0801 328 219
  158.0716 580 387
  159.0795 1040 694
  160.0863 484 323
  172.0864 576 384
  173.0955 436 291
//