MassBank Record: AU117205

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Levamisole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117205
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min AC$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 205.0717 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: splash10-00o0-0900000000-80c580945e5a7ddd9141 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0462 C5H9NS+ 1 115.045 10.43 116.0516 C5H10NS+ 2 116.0528 -10.56 117.0492 C4H9N2S+ 1 117.0481 9.4 118.0573 C4H10N2S+ 1 118.0559 11.86 124.0239 C6H6NS+ 1 124.0215 18.84 126.0459 C10H6+ 2 126.0464 -3.97 127.0462 C6H9NS+ 2 127.045 9.45 128.0415 C5H8N2S+ 2 128.0403 9.37 128.0539 C6H10NS+ 1 128.0528 8.59 129.0619 C6H11NS+ 1 129.0607 9.3 130.0575 C5H10N2S+ 1 130.0559 12.3 131.0644 C5H11N2S+ 1 131.0637 5.34 132.0729 C5H12N2S+ 1 132.0716 9.84 135.0214 C11H3+ 1 135.0229 -11.11 144.0735 C6H12N2S+ 2 144.0716 13.19 145.0582 C6H11NOS+ 3 145.0556 17.96 148.0159 C11H2N+ 2 148.0182 -15.27 150.0313 C11H4N+ 2 150.0338 -16.85 155.0574 C10H7N2+ 1 155.0604 -19.35 178.0655 C10H12NS+ 2 178.0685 -16.85 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 115.0462 2164 228 116.0516 364 38 117.0492 2800 296 118.0573 1372 145 124.0239 332 35 126.0459 308 32 127.0462 1024 108 128.0415 660 69 128.0539 6188 654 129.0619 844 89 130.0575 9444 999 131.0644 1504 159 132.0729 716 75 135.0214 424 44 144.0735 1056 111 145.0582 1044 110 148.0159 348 36 150.0313 316 33 155.0574 824 87 178.0655 1508 159 //