MassBank Record: AU117204

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Levamisole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117204
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min AC$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: splash10-004i-0900000000-a8c5505d0b7fdeaf0370 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.047 C5H9NS+ 1 115.045 17.38 116.053 C5H10NS+ 2 116.0528 1.61 117.05 C4H9N2S+ 1 117.0481 16.23 117.0621 C5H11NS+ 1 117.0607 11.96 118.0571 C4H10N2S+ 1 118.0559 10.16 119.0657 C4H11N2S+ 1 119.0637 16.01 123.0208 C10H3+ 1 123.0229 -17.08 125.0172 C5H5N2S+ 2 125.0168 3.13 128.0412 C5H8N2S+ 1 128.0403 7.03 128.0545 C6H10NS+ 1 128.0528 13.28 129.0622 C6H11NS+ 1 129.0607 11.62 130.0575 C5H10N2S+ 1 130.0559 12.3 131.0663 C5H11N2S+ 1 131.0637 19.47 132.0731 C5H12N2S+ 1 132.0716 11.36 135.0208 C11H3+ 1 135.0229 -15.45 144.0735 C6H12N2S+ 1 144.0716 13.18 145.0582 C6H11NOS+ 3 145.0556 18.29 145.0738 C9H9N2+ 1 145.076 -15.16 146.0942 C10H12N+ 1 146.0964 -15.06 148.0168 C11H2N+ 2 148.0182 -9.46 150.031 C11H4N+ 1 150.0338 -19 155.0536 C8H11OS+ 4 155.0525 6.98 178.0585 C9H10N2S+ 2 178.0559 14.6 179.0631 C8[13]CH10N2S+ 1 179.0598 18.43 180.0582 C8H10N3S+ 3 180.059 -4.39 188.0431 C10H8N2S+ 1 188.0403 14.89 205.076 C11H13N2S+ 1 205.0794 -16.58 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 115.047 3152 174 116.053 360 19 117.05 3900 215 117.0621 1520 84 118.0571 3192 176 119.0657 628 34 123.0208 13124 725 125.0172 492 27 128.0412 1072 59 128.0545 8432 466 129.0622 3596 198 130.0575 10400 575 131.0663 2304 127 132.0731 1984 109 135.0208 1496 82 144.0735 2872 158 145.0582 1120 61 145.0738 620 34 146.0942 1316 72 148.0168 564 31 150.031 1640 90 155.0536 1396 77 178.0585 18060 999 179.0631 1372 75 180.0582 516 28 188.0431 396 21 205.076 3196 176 //