MassBank Record: AU105805

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Albendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU105805
RECORD_TITLE: Albendazole; 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 1058

CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H15N3O2S CH$EXACT_MASS: 265.0884977 CH$SMILES: CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: CHEBI 16664 CH$LINK: KEGG D00134 CH$LINK: PUBCHEM CID:2082 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1998 CH$LINK: COMPTOX DTXSID0022563
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 9.4 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$FOCUSED_ION: BASE_PEAK 266.0957 MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 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$SPLASH: splash10-052f-0900000000-ea3849a4ab993b24b4f0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.047 C6H5N3+ 3 119.0478 -6.92 120.9973 C6H3NS+ 2 120.9981 -6.27 122.0043 C6H4NS+ 3 122.0059 -12.95 123.0138 C6H5NS+ 3 123.0137 1.01 130.0398 C7H4N3+ 4 130.04 -1.37 131.0473 C7H5N3+ 4 131.0478 -3.94 133.0636 C7H7N3+ 4 133.0634 0.81 136.008 C6H4N2S+ 2 136.009 -6.96 137.0152 C6H5N2S+ 2 137.0168 -12 147.042 C7H5N3O+ 4 147.0427 -4.89 148.0088 C7H4N2S+ 3 148.009 -1.28 158.0329 C8H4N3O+ 4 158.0349 -12.36 159.042 C8H5N3O+ 4 159.0427 -4.51 160.046 C7[13]CH5N3O+ 1 160.0466 -4.1 162.012 C7H4N3S+ 4 162.012 -0.49 163.0192 C7H5N3S+ 4 163.0199 -3.99 164.003 C7H4N2OS+ 2 164.0039 -5.59 164.0262 C12H4O+ 4 164.0257 3.23 165.0326 C10H3N3+ 4 165.0321 2.96 190.0062 C8H4N3OS+ 3 190.007 -4.02 191.0145 C8H5N3OS+ 3 191.0148 -1.34 192.021 C8H6N3OS+ 3 192.0226 -8.46 193.0104 C8H5N3O[34]S+ 1 193.0111 -4.01 204.0236 C11H8O2S+ 3 204.024 -1.54 234.0708 C11H12N3OS+ 1 234.0696 5.3 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 119.047 1716 26 120.9973 1004 15 122.0043 652 10 123.0138 392 6 130.0398 716 10 131.0473 4060 62 133.0636 384 5 136.008 4620 70 137.0152 384 5 147.042 1656 25 148.0088 376 5 158.0329 664 10 159.042 39420 605 160.046 3624 55 162.012 464 7 163.0192 12516 192 164.003 404 6 164.0262 2732 41 165.0326 576 8 190.0062 792 12 191.0145 65068 999 192.021 11600 178 193.0104 1568 24 204.0236 484 7 234.0708 748 11 //