MassBank Record: AU106001

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Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106001
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.09.22
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 1060

CH$NAME: Albendazole Sulfoxide CH$NAME: methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H15N3O3S CH$EXACT_MASS: 281.0834123 CH$SMILES: CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54029-12-8 CH$LINK: CHEBI 16959 CH$LINK: KEGG D07106 CH$LINK: PUBCHEM CID:83969 CH$LINK: INCHIKEY VXTGHWHFYNYFFV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 75767 CH$LINK: COMPTOX DTXSID4057768
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 5.6 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$FOCUSED_ION: BASE_PEAK 282.0907 MS$FOCUSED_ION: PRECURSOR_M/Z 282.0907 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$SPLASH: splash10-001i-0090000000-4f8faf80d5525c831f61 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 191.0708 C11H11O3+ 6 191.0703 2.87 222.0343 C11H10O3S+ 3 222.0345 -0.77 239.0364 C9H9N3O3S+ 2 239.0359 1.93 240.0436 C9H10N3O3S+ 2 240.0437 -0.56 241.046 C8[13]CH10N3O3S+ 1 241.0476 -6.94 242.0402 C12H8N3OS+ 1 242.0383 7.98 282.0906 C12H16N3O3S+ 1 282.0907 -0.38 283.0941 C11[13]CH16N3O3S+ 1 283.0946 -1.81 284.088 C12H16N3O3[34]S+ 1 284.087 3.5 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 191.0708 316 6 222.0343 784 16 239.0364 608 12 240.0436 16568 341 241.046 1800 37 242.0402 688 14 282.0906 48492 999 283.0941 5352 110 284.088 1376 28 //