MassBank Record: AU117202

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Levamisole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117202
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, 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 1172

CH$NAME: Levamisole CH$NAME: (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H12N2S CH$EXACT_MASS: 204.0721194 CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: KEGG C07070 CH$LINK: PUBCHEM CID:26879 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N CH$LINK: CHEMSPIDER 25037 CH$LINK: COMPTOX DTXSID4023206
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 205.0722 MS$FOCUSED_ION: PRECURSOR_M/Z 205.0794 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0a4i-0290000000-2a8784dae8e131756f29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.021 C10H3+ 1 123.0229 -15.34 129.0625 C6H11NS+ 1 129.0607 13.95 145.0735 C9H9N2+ 1 145.076 -17.23 178.0588 C9H10N2S+ 2 178.0559 16.29 179.0628 C8[13]CH10N2S+ 1 179.0598 16.75 180.0616 C10H12N[34]S+ 1 180.0648 -17.77 205.0762 C11H13N2S+ 1 205.0794 -15.6 206.0792 C10[13]CH13N2S+ 1 206.0833 -19.9 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 123.021 3000 8 129.0625 4676 13 145.0735 2088 5 178.0588 88476 246 179.0628 8164 22 180.0616 2432 6 205.0762 358132 999 206.0792 36468 101 //