ACCESSION: MSBNK-Athens_Univ-AU201503
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 236.164
MS$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$SPLASH: splash10-00di-0900000000-d94fa800fd651c71141c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.064 C8H9O+ 1 121.0648 -6.44
  122.0677 C7[13]CH9O+ 1 122.0682 -4.1
  123.0694 C6[13]C2H9O+ 1 123.0707 -10.56
  135.08 C9H11O+ 1 135.0804 -3.49
  144.0561 C10H8O+ 1 144.057 -5.91
  145.0648 C10H9O+ 1 145.0648 0.39
  147.0794 C10H11O+ 1 147.0804 -7.12
  159.0786 C11H11O+ 1 159.0804 -11.4
  160.085 C6H12N2O3+ 2 160.0842 4.5
  173.0934 C12H13O+ 1 173.0961 -15.5
  189.1262 C13H17O+ 1 189.1274 -6.4
  190.1298 C12[13]CH17O+ 1 190.1308 -5.26
  191.1335 C11[13]C2H17O+ 1 191.1337 -1.05
  201.1267 C14H17O+ 1 201.1274 -3.21
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  121.064 56316 999
  122.0677 6248 110
  123.0694 704 12
  135.08 988 17
  144.0561 496 8
  145.0648 456 8
  147.0794 4240 75
  159.0786 1420 25
  160.085 672 11
  173.0934 692 12
  189.1262 20124 356
  190.1298 2912 51
  191.1335 404 7
  201.1267 592 10
//