ACCESSION: MSBNK-Athens_Univ-AU226904
RECORD_TITLE: O-Desmethyltramadol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2269

CH$NAME: O-Desmethyltramadol
CH$NAME: Tramadol, O-desmethyl
CH$NAME: 3-[(1R,2R)-2-[(dimethylamino)methyl]-6-hydroxycyclohexyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1728790
CH$SMILES: CN(C)C[C@@H]1CCCC([C@H]1C2=CC(=CC=C2)O)O
CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)10-12-6-4-8-14(18)15(12)11-5-3-7-13(17)9-11/h3,5,7,9,12,14-15,17-18H,4,6,8,10H2,1-2H3/t12-,14?,15-/m0/s1
CH$LINK: PUBCHEM CID:91747931
CH$LINK: INCHIKEY RSMYYINTIXFRCJ-JDLVMGNASA-N

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 3.949 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$FOCUSED_ION: BASE_PEAK 250.1801
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-000t-0900000000-60fe62b38f205f48b832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0552 C9H7+ 1 115.0542 8.59
  117.0691 C9H9+ 1 117.0699 -6.39
  121.064 C8H9O+ 1 121.0648 -6.58
  131.0485 C9H7O+ 1 131.0491 -5.22
  131.0853 C10H11+ 1 131.0855 -1.43
  133.0642 C9H9O+ 1 133.0648 -4.7
  144.0566 C10H8O+ 1 144.057 -2.42
  145.063 C10H9O+ 1 145.0648 -12.45
  158.0718 C11H10O+ 1 158.0726 -5.19
  159.0796 C11H11O+ 1 159.0804 -5.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  115.0552 600 258
  117.0691 400 172
  121.064 408 175
  131.0485 796 343
  131.0853 496 213
  133.0642 808 348
  144.0566 544 234
  145.063 2316 999
  158.0718 308 132
  159.0796 536 231
//