MassBank Record: AU201505

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N-Bisdesmethyl Tramadol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //