MassBank Record: AU106604

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Tiabendazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106604
RECORD_TITLE: Tiabendazole; 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 1066

CH$NAME: Tiabendazole CH$NAME: Thiabendazole CH$NAME: 4-(1H-benzimidazol-2-yl)-1,3-thiazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H7N3S CH$EXACT_MASS: 201.0360682 CH$SMILES: c1ccc2c(c1)[nH]c(n2)c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: CHEBI 45979 CH$LINK: KEGG C07131 CH$LINK: PUBCHEM CID:5430 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5237 CH$LINK: COMPTOX DTXSID0021337
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.1 min AC$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 202.0433 MS$FOCUSED_ION: PRECURSOR_M/Z 202.0433 MS$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: splash10-0059-0900000000-8eaacf527845d1846336 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0517 C7H6N2+ 1 118.0525 -7.04 131.0601 C8H7N2+ 1 131.0604 -2.43 132.0631 C7[13]CH7N2+ 1 132.0643 -8.97 134.0059 C7H4NS+ 2 134.0059 0.37 142.0523 C9H6N2+ 1 142.0525 -1.93 143.0599 C9H7N2+ 1 143.0604 -3.05 144.0634 C8[13]CH7N2+ 1 144.0643 -5.8 157.063 C9H7N3+ 1 157.0634 -2.75 158.0705 C9H8N3+ 1 158.0713 -4.84 170.0712 C10H8N3+ 1 170.0713 -0.47 174.0249 C9H6N2S+ 1 174.0246 1.4 175.0321 C9H7N2S+ 1 175.0324 -1.78 176.0351 C8[13]CH7N2S+ 1 176.0363 -6.84 177.0283 C9H7N2[34]S+ 1 177.0288 -2.83 202.0435 C10H8N3S+ 1 202.0433 0.62 203.0464 C9[13]CH8N3S+ 1 203.0472 -4.3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 118.0517 1356 7 131.0601 117024 650 132.0631 6988 38 134.0059 3072 17 142.0523 1396 7 143.0599 11728 65 144.0634 1032 5 157.063 1788 9 158.0705 3068 17 170.0712 2776 15 174.0249 908 5 175.0321 179728 999 176.0351 12004 66 177.0283 3776 20 202.0435 30040 166 203.0464 2976 16 //