ACCESSION: MSBNK-Athens_Univ-AU201505
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2015

CH$NAME: N-Bisdesmethyl Tramadol
CH$NAME: BRN 2851491
CH$NAME: 2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NO₂
CH$EXACT_MASS: 235.1572289
CH$SMILES: COC1=CC=CC(=C1)C1(O)CCCCC1CN
CH$IUPAC: InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3
CH$LINK: CAS 931115-27-4
CH$LINK: PUBCHEM CID:3056578
CH$LINK: INCHIKEY QNPPIKMBCJUUTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2317896
CH$LINK: COMPTOX DTXSID40891510

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 5.2 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$FOCUSED_ION: BASE_PEAK 236.1641
MS$FOCUSED_ION: PRECURSOR_M/Z 236.1645
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$SPLASH: splash10-00di-0900000000-cca2372aa51d4e645933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.26
  116.0589 C4H8N2O2+ 1 116.058 7.4
  121.0639 C8H9O+ 1 121.0648 -7.54
  122.0679 C7[13]CH9O+ 1 122.0682 -2.46
  128.0605 C10H8+ 1 128.0621 -11.76
  129.0692 C10H9+ 1 129.0699 -5.19
  131.0476 C9H7O+ 1 131.0491 -11.39
  132.0556 C9H8O+ 1 132.057 -10.25
  142.0741 C6H10N2O2+ 1 142.0737 2.86
  144.0571 C10H8O+ 1 144.057 0.77
  145.0638 C10H9O+ 1 145.0648 -6.64
  146.0692 C5H10N2O3+ 2 146.0686 4.36
  147.0794 C10H11O+ 1 147.0804 -7.37
  155.0594 C10H7N2+ 2 155.0604 -6.58
  158.0708 C11H10O+ 1 158.0726 -11.68
  159.0782 C11H11O+ 1 159.0804 -14.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.0536 1868 111
  116.0589 472 28
  121.0639 16792 999
  122.0679 1812 107
  128.0605 1232 73
  129.0692 952 56
  131.0476 400 23
  132.0556 428 25
  142.0741 368 21
  144.0571 960 57
  145.0638 688 40
  146.0692 336 19
  147.0794 1160 69
  155.0594 444 26
  158.0708 384 22
  159.0782 476 28
//