MassBank Record: AU111704

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Tramadol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111704
RECORD_TITLE: Tramadol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 4.8 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$FOCUSED_ION: BASE_PEAK 264.1955 MS$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$SPLASH: splash10-05fr-0900000000-f650c49b70db20869d0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0644 C8H9O+ 1 121.0648 -3.59 133.0632 C9H9O+ 1 133.0648 -12.07 135.0786 C9H11O+ 1 135.0804 -13.44 144.0561 C10H8O+ 1 144.057 -6.31 145.0638 C10H9O+ 1 145.0648 -6.53 147.0801 C10H11O+ 1 147.0804 -2.59 158.0716 C11H10O+ 1 158.0726 -6.16 159.0795 C11H11O+ 1 159.0804 -5.9 160.0863 C11H12O+ 1 160.0883 -12.59 172.0864 C12H12O+ 1 172.0883 -10.69 173.0955 C12H13O+ 1 173.0961 -3.17 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 121.0644 1496 999 133.0632 332 221 135.0786 300 200 144.0561 720 480 145.0638 648 432 147.0801 328 219 158.0716 580 387 159.0795 1040 694 160.0863 484 323 172.0864 576 384 173.0955 436 291 //