MassBank Record: AU106605

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Tiabendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106605
RECORD_TITLE: Tiabendazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.1 min AC$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 202.043 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: splash10-001i-0900000000-869b5011abd24f891c6f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0523 C7H6N2+ 1 118.0525 -1.86 129.0437 C8H5N2+ 1 129.0447 -8.03 131.0598 C8H7N2+ 1 131.0604 -4.02 132.063 C7[13]CH7N2+ 1 132.0643 -9.54 134.0052 C7H4NS+ 2 134.0059 -4.91 142.0523 C9H6N2+ 1 142.0525 -1.99 143.0601 C9H7N2+ 1 143.0604 -2.25 156.0551 C9H6N3+ 1 156.0556 -3.41 157.0625 C9H7N3+ 1 157.0634 -5.95 158.0702 C9H8N3+ 1 158.0713 -6.72 168.056 C10H6N3+ 1 168.0556 2.03 170.0707 C10H8N3+ 1 170.0713 -3.14 174.0243 C9H6N2S+ 1 174.0246 -1.76 175.032 C9H7N2S+ 1 175.0324 -2.76 176.0351 C8[13]CH7N2S+ 1 176.0363 -7.17 177.0289 C9H7N2[34]S+ 1 177.0288 0.44 202.0435 C10H8N3S+ 1 202.0433 0.69 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 118.0523 1260 18 129.0437 552 8 131.0598 67448 999 132.063 3644 53 134.0052 2300 34 142.0523 1812 26 143.0601 8184 121 156.0551 992 14 157.0625 1012 14 158.0702 744 11 168.056 540 7 170.0707 920 13 174.0243 1408 20 175.032 23820 352 176.0351 2068 30 177.0289 708 10 202.0435 1480 21 //