MassBank Record: AU106005



 Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU106005
RECORD_TITLE: Albendazole Sulfoxide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 5.7 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$SPLASH: splash10-0a4i-0900000000-19ee9c1374c824bdde53 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0523 C7H6N2+ 4 118.0525 -1.99 119.0597 C7H7N2+ 4 119.0604 -5.82 122.0051 C6H4NS+ 4 122.0059 -6.19 129.0437 C8H5N2+ 4 129.0447 -7.98 131.0472 C7H5N3+ 5 131.0478 -4.21 132.0547 C7H6N3+ 5 132.0556 -7.12 133.0624 C7H7N3+ 5 133.0634 -7.72 134.0698 C4H10N2O3+ 5 134.0686 8.8 136.0077 C6H4N2S+ 4 136.009 -9.57 146.0349 C7H4N3O+ 4 146.0349 0.4 146.0708 C8H8N3+ 6 146.0713 -3.31 147.043 C7H5N3O+ 4 147.0427 1.64 149.0162 C7H5N2S+ 5 149.0168 -4.16 150.0232 C4H8NO3S+ 4 150.0219 8.35 159.042 C8H5N3O+ 4 159.0427 -4.36 160.0484 C9[13]CH7O2+ 1 160.048 2.6 163.0204 C7H5N3S+ 6 163.0199 3.45 172.0513 C11H8O2+ 4 172.0519 -3.65 177.0344 C8H7N3S+ 5 177.0355 -6.28 178.0439 C8H8N3S+ 6 178.0433 3.23 186.0676 C12H10O2+ 4 186.0675 0.43 190.0065 C8H4N3OS+ 3 190.007 -2.48 191.0143 C8H5N3OS+ 3 191.0148 -2.45 191.0328 C8H5N3O3+ 4 191.0325 1.12 192.0162 C10[13]CHN3O+ 1 192.0153 4.49 193.0093 C8H5N2O2S+ 3 193.0066 13.62 207.0103 C8H5N3O2S+ 3 207.0097 2.72 208.0174 C8H6N3O2S+ 3 208.0175 -0.8 209.0182 C12H5N2S+ 5 209.0168 6.69 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 118.0523 1044 26 119.0597 972 25 122.0051 1800 46 129.0437 328 8 131.0472 2968 76 132.0547 672 17 133.0624 680 17 134.0698 336 8 136.0077 428 11 146.0349 364 9 146.0708 3156 81 147.043 364 9 149.0162 704 18 150.0232 460 11 159.042 38664 999 160.0484 3876 100 163.0204 996 25 172.0513 760 19 177.0344 356 9 178.0439 308 7 186.0676 348 8 190.0065 5836 150 191.0143 14072 363 191.0328 3232 83 192.0162 996 25 193.0093 372 9 207.0103 2184 56 208.0174 5964 154 209.0182 444 11 //

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