MassBank Record: AU105901

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Albendazole Sulfone; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.3 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105901
RECORD_TITLE: Albendazole Sulfone; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.3 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1059

CH$NAME: Albendazole Sulfone CH$NAME: methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H15N3O4S CH$EXACT_MASS: 297.0783 CH$SMILES: CCCS(=O)(=O)c1ccc2c(c1)[nH]c(n2)/N=C(\O)/OC CH$IUPAC: InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 75184-71-3 CH$LINK: KEGG C16626 CH$LINK: PUBCHEM CID:53174 CH$LINK: INCHIKEY CLSJYOLYMZNKJB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 48031 CH$LINK: COMPTOX DTXSID00226167
AC$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 Ramp 21.5-32.3 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$CHROMATOGRAPHY: RETENTION_TIME 6.0 min AC$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 251.1866 MS$FOCUSED_ION: PRECURSOR_M/Z 298.0856 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-014i-0190000000-9925e91cfa0767b775c7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.0426 C8H5N3O+ 6 159.0427 -1.03 160.048 C5H8N2O4+ 6 160.0479 1.2 175.0369 C8H5N3O2+ 5 175.0376 -4.16 191.033 C8H5N3O3+ 6 191.0325 2.34 191.0695 C9H9N3O2+ 6 191.0689 3.05 192.0364 C9H8N2OS+ 7 192.0352 6.33 192.0723 C10H12N2S+ 5 192.0716 3.85 207.0122 C10H7O3S+ 4 207.011 5.55 223.0593 C9H9N3O4+ 4 223.0588 2.61 224.0129 C8H6N3O3S+ 4 224.0124 2.1 225.0157 C11H3N3O3+ 5 225.0169 -5.43 226.0098 C11H4N3OS+ 5 226.007 12.48 256.0397 C9H10N3O4S+ 2 256.0387 4.17 257.0389 C12H7N3O4+ 2 257.0431 -16.33 266.0608 C11H12N3O3S+ 1 266.0594 5.27 267.0635 C11H13N3O3S+ 2 267.0672 -13.91 268.0566 C11H12N2O4S+ 2 268.0512 20.11 298.087 C12H16N3O4S+ 1 298.0856 4.72 299.0895 C11H15N4O4S+ 1 299.0809 28.88 300.084 C11H16N4O4S+ 3 300.0887 -15.59 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 159.0426 10476 160 160.048 1324 20 175.0369 352 5 191.033 9436 144 191.0695 1120 17 192.0364 908 13 192.0723 532 8 207.0122 420 6 223.0593 1756 26 224.0129 26352 403 225.0157 2532 38 226.0098 1152 17 256.0397 2380 36 257.0389 676 10 266.0608 65204 999 267.0635 7396 113 268.0566 2516 38 298.087 21984 336 299.0895 3124 47 300.084 900 13 //