ACCESSION: MSBNK-Athens_Univ-AU228705
RECORD_TITLE: N,O-Desmethyltramadol; LC-ESI-QTOF; MS2; CE: 50 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 2287

CH$NAME: N,O-Desmethyltramadol
CH$NAME: O-Desmethyltramadol
CH$NAME: 3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1728790
CH$SMILES: O[C@]2(c1cc(O)ccc1)CCCC[C@@H]2CN(C)C
CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1
CH$LINK: CAS 80456-81-1
CH$LINK: PUBCHEM CID:9838803
CH$LINK: INCHIKEY UWJUQVWARXYRCG-HIFRSBDPSA-N
CH$LINK: CHEMSPIDER 8014523

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 3.909 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$FOCUSED_ION: BASE_PEAK 250.1799
MS$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$SPLASH: splash10-000t-0900000000-b0ebe3a83bce1e12ca3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 1 115.0542 -6.78
  117.0683 C9H9+ 1 117.0699 -13.08
  121.0284 C7H5O2+ 1 121.0284 -0.18
  127.0542 C10H7+ 1 127.0542 -0.17
  128.0629 C10H8+ 1 128.0621 6.53
  129.0693 C10H9+ 1 129.0699 -4.46
  131.0478 C9H7O+ 1 131.0491 -10.42
  133.0642 C9H9O+ 1 133.0648 -4.34
  141.0672 C11H9+ 1 141.0699 -18.89
  144.0558 C10H8O+ 1 144.057 -8.13
  145.0633 C10H9O+ 1 145.0648 -10.11
  146.0696 C10H10O+ 1 146.0726 -20.55
  157.063 C11H9O+ 1 157.0648 -11.52
  158.0693 C11H10O+ 1 158.0726 -20.94
  159.08 C11H11O+ 1 159.0804 -2.91
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.0534 856 370
  117.0683 452 195
  121.0284 304 131
  127.0542 556 240
  128.0629 404 174
  129.0693 424 183
  131.0478 872 377
  133.0642 676 292
  141.0672 464 200
  144.0558 760 328
  145.0633 2308 999
  146.0696 784 339
  157.063 760 328
  158.0693 392 169
  159.08 368 159
//