MassBank Record: AU201504



 N-Bisdesmethyl Tramadol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU201504
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min AC$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 236.1638 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-0900000000-87fe366c77680558dc04 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0537 C9H7+ 1 115.0542 -4.28 117.0687 C9H9+ 1 117.0699 -10.27 121.064 C8H9O+ 1 121.0648 -6.88 122.0672 C7[13]CH9O+ 1 122.0682 -8.19 128.0615 C10H8+ 1 128.0621 -4.01 129.0695 C10H9+ 1 129.0699 -3.29 131.0477 C9H7O+ 1 131.0491 -10.74 132.0564 C9H8O+ 1 132.057 -4.41 135.079 C9H11O+ 1 135.0804 -10.56 144.0559 C10H8O+ 1 144.057 -7.57 145.0633 C10H9O+ 1 145.0648 -10.47 147.0792 C10H11O+ 1 147.0804 -8.6 148.0814 C5H12N2O3+ 1 148.0842 -18.99 158.0713 C11H10O+ 1 158.0726 -8.49 159.0788 C11H11O+ 1 159.0804 -10.2 160.0873 C11H12O+ 1 160.0883 -6.17 173.0942 C12H13O+ 1 173.0961 -10.88 189.126 C13H17O+ 1 189.1274 -7.32 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 115.0537 384 10 117.0687 500 13 121.064 38308 999 122.0672 4704 122 128.0615 644 16 129.0695 664 17 131.0477 532 13 132.0564 528 13 135.079 456 11 144.0559 924 24 145.0633 1124 29 147.0792 3044 79 148.0814 520 13 158.0713 692 18 159.0788 1196 31 160.0873 692 18 173.0942 316 8 189.126 1008 26 //

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