ACCESSION: MSBNK-Athens_Univ-AU111706
RECORD_TITLE: Tramadol; LC-ESI-QTOF; MS2; CE: Ramp 20.3-30.5 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.3-30.5 eV
AC$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 4.717 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$FOCUSED_ION: BASE_PEAK 189.1023
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-9000000000-138dc2d738a4952b9188
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.42
  59.0683 C2[13]CH8N+ 1 59.069 -11.65
  264.1961 C16H26NO2+ 1 264.1958 1.27
  265.1999 C15[13]CH26NO2+ 1 265.1997 0.71
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.0652 1027804 999
  59.0683 31788 30
  264.1961 33196 32
  265.1999 5420 5
//