MassBank Record: AU111705

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Tramadol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111705
RECORD_TITLE: Tramadol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1117

CH$NAME: Tramadol CH$NAME: (1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H25NO2 CH$EXACT_MASS: 263.1885290 CH$SMILES: COC1=CC(=CC=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: CHEBI 75725 CH$LINK: KEGG C07153 CH$LINK: PUBCHEM CID:33741 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N CH$LINK: CHEMSPIDER 31105 CH$LINK: COMPTOX DTXSID90858931
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 4.9 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$FOCUSED_ION: BASE_PEAK 264.1962 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958 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$SPLASH: splash10-0adl-0900000000-b17dfc32e2eb57efaf42 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0533 C9H7+ 1 115.0542 -8.25 121.0648 C8H9O+ 1 121.0648 0.33 128.0611 C10H8+ 1 128.0621 -7.44 129.0688 C10H9+ 1 129.0699 -8.64 144.0569 C10H8O+ 1 144.057 -0.72 145.0632 C10H9O+ 1 145.0648 -10.77 157.0636 C11H9O+ 1 157.0648 -7.9 158.0706 C11H10O+ 1 158.0726 -13.01 159.0786 C11H11O+ 1 159.0804 -11.47 160.0859 C11H12O+ 1 160.0883 -14.66 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 115.0533 432 395 121.0648 1092 999 128.0611 904 827 129.0688 584 534 144.0569 1048 958 145.0632 460 420 157.0636 500 457 158.0706 500 457 159.0786 816 746 160.0859 320 292 //