MassBank Record: AU106004

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Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106004
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 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$FOCUSED_ION: BASE_PEAK 282.0911 MS$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$SPLASH: splash10-0a4i-0940000000-be363233970a009f5c67 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.052 C7H6N2+ 4 118.0525 -4.5 119.0598 C7H7N2+ 4 119.0604 -4.82 122.0057 C6H4NS+ 4 122.0059 -1.62 129.0449 C8H5N2+ 4 129.0447 1.27 131.0476 C7H5N3+ 6 131.0478 -1.48 132.0543 C7H6N3+ 5 132.0556 -10.14 133.0637 C7H7N3+ 6 133.0634 2.19 134.0052 C7H4NS+ 5 134.0059 -5.41 134.0701 C7H8N3+ 5 134.0713 -8.58 145.0636 C8H7N3+ 6 145.0634 1.31 146.0711 C8H8N3+ 6 146.0713 -1.38 149.0161 C7H5N2S+ 5 149.0168 -4.76 150.0241 C7H6N2S+ 5 150.0246 -3.72 159.0423 C8H5N3O+ 4 159.0427 -2.62 160.0482 C9[13]CH7O2+ 1 160.048 1.7 161.0179 C8H5N2S+ 5 161.0168 7.07 161.0526 C6H11NO2S+ 3 161.0505 13.18 163.0192 C7H5N3S+ 6 163.0199 -3.86 172.0513 C11H8O2+ 4 172.0519 -3.35 177.0362 C10H9OS+ 6 177.0369 -3.47 178.0435 C8H8N3S+ 6 178.0433 0.91 179.0269 C8H7N2OS+ 3 179.0274 -2.58 179.0489 C5H11N2O3S+ 5 179.0485 2.42 180.0209 C12H4O2+ 4 180.0206 2.03 186.0662 C10H8N3O+ 4 186.0662 -0.02 190.0069 C8H4N3OS+ 3 190.007 -0.38 191.014 C8H5N3OS+ 3 191.0148 -4.17 191.0312 C8H5N3O3+ 4 191.0325 -7.04 191.0697 C11H11O3+ 6 191.0703 -3.2 192.0158 C10[13]CHN3O+ 1 192.0153 2.48 192.0739 C10H12N2S+ 6 192.0716 11.87 207.0096 C8H5N3O2S+ 3 207.0097 -0.26 208.0176 C8H6N3O2S+ 3 208.0175 0.49 209.0203 C7[13]CH6N3O2S+ 1 209.0214 -5.22 210.0153 C10H8O3[34]S+ 1 210.0152 0.49 222.0347 C11H10O3S+ 3 222.0345 0.71 223.0411 C9H9N3O2S+ 3 223.041 0.51 239.0333 C12H5N3O3+ 2 239.0325 3.09 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 118.052 720 21 119.0598 636 19 122.0057 1040 31 129.0449 328 9 131.0476 1196 36 132.0543 368 11 133.0637 872 26 134.0052 304 9 134.0701 468 14 145.0636 380 11 146.0711 2828 85 149.0161 784 23 150.0241 380 11 159.0423 33140 999 160.0482 4600 138 161.0179 376 11 161.0526 304 9 163.0192 480 14 172.0513 616 18 177.0362 336 10 178.0435 572 17 179.0269 344 10 179.0489 336 10 180.0209 316 9 186.0662 300 9 190.0069 13092 394 191.014 12596 379 191.0312 1536 46 191.0697 4500 135 192.0158 836 25 192.0739 404 12 207.0096 9212 277 208.0176 26868 809 209.0203 2100 63 210.0153 560 16 222.0347 912 27 223.0411 824 24 239.0333 468 14 //