ACCESSION: MSBNK-Athens_Univ-AU201501
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.02
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 236.1639
MS$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$SPLASH: splash10-00kr-0980000000-8f80de31b5bfa1de3da2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0649 C8H9O+ 1 121.0648 0.7
  159.0635 C5H9N3O3+ 1 159.0638 -2.39
  189.1266 C13H17O+ 1 189.1274 -4.31
  190.1296 C12[13]CH17O+ 1 190.1308 -6.31
  191.1327 C11[13]C2H17O+ 1 191.1346 -10.17
  201.1273 C14H17O+ 1 201.1274 -0.66
  217.1056 C13H15NO2+ 1 217.1097 -19
  218.1533 C14H20NO+ 1 218.1539 -2.93
  219.1561 C13[13]CH20NO+ 1 219.1572 -5.02
  220.1597 C12[13]C2H20NO+ 1 220.1601 -1.82
  236.1636 C14H22NO2+ 1 236.1645 -3.88
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  121.0649 1996 10
  159.0635 1996 10
  189.1266 191512 999
  190.1296 28896 150
  191.1327 2316 12
  201.1273 2208 11
  217.1056 1248 6
  218.1533 168020 876
  219.1561 25660 134
  220.1597 1836 9
  236.1636 22592 117
//