MassBank Record: AU106002

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Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106002
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 282.0903 MS$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$SPLASH: splash10-0006-0090000000-e552a43e2f05f7fd3a52 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.0425 C8H5N3O+ 4 159.0427 -1.64 160.0498 C8H6N3O+ 4 160.0505 -4.68 190.0065 C8H4N3OS+ 3 190.007 -2.54 192.0749 C9H10N3O2+ 6 192.0768 -9.59 193.0792 C10H13N2S+ 5 193.0794 -0.93 204.0773 C10H10N3O2+ 6 204.0768 2.81 207.01 C8H5N3O2S+ 3 207.0097 1.44 208.0172 C8H6N3O2S+ 4 208.0175 -1.47 209.0187 C10[13]CH2N3O2+ 1 209.0181 3.02 210.0132 C11H4N3S+ 4 210.012 5.72 218.0922 C11H12N3O2+ 4 218.0924 -0.92 222.0331 C9H8N3O2S+ 3 222.0332 -0.41 223.0385 C10[13]CH10O3S+ 1 223.0384 0.48 224.0307 C12H6N3S+ 3 224.0277 13.25 233.1155 C12H15N3O2+ 1 233.1159 -1.67 239.0355 C9H9N3O3S+ 2 239.0359 -1.92 240.0433 C9H10N3O3S+ 2 240.0437 -1.81 241.046 C8[13]CH10N3O3S+ 1 241.0476 -6.96 242.0415 C9H10N3O3[34]S+ 1 242.0401 6.03 250.0645 C11H12N3O2S+ 1 250.0645 -0.06 265.0903 C12H15N3O2S+ 1 265.0879 8.98 282.0907 C12H16N3O3S+ 1 282.0907 0.05 283.0936 C11[13]CH16N3O3S+ 1 283.0946 -3.5 284.0864 C12H16N2O4S+ 3 284.0825 13.78 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 159.0425 1108 25 160.0498 476 11 190.0065 2376 55 192.0749 3400 78 193.0792 356 8 204.0773 320 7 207.01 1276 29 208.0172 15580 361 209.0187 992 23 210.0132 592 13 218.0922 340 7 222.0331 15488 359 223.0385 1936 44 224.0307 480 11 233.1155 500 11 239.0355 9236 214 240.0433 43052 999 241.046 3324 77 242.0415 1052 24 250.0645 1000 23 265.0903 1416 32 282.0907 10664 247 283.0936 1464 33 284.0864 508 11 //