MassBank Record: AU106704

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Triclabendazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106704
RECORD_TITLE: Triclabendazole; 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 1067

CH$NAME: Triclabendazole CH$NAME: 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H9Cl3N2OS CH$EXACT_MASS: 357.9501169 CH$SMILES: CSc1[nH]c2cc(c(cc2n1)Oc3cccc(c3Cl)Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: KEGG D07364 CH$LINK: PUBCHEM CID:50248 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 45565 CH$LINK: COMPTOX DTXSID7043952
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.8 min AC$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 334.0623 MS$FOCUSED_ION: PRECURSOR_M/Z 358.9574 MS$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: splash10-00dl-0396000000-bbdca10dffc2975f73b5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 163.0316 C10H8Cl+ 3 163.0309 4.21 165.0205 C11H3NO+ 4 165.0209 -2.4 167.0192 C5H10ClNOS+ 5 167.0166 15.77 170.9766 C8H5Cl2+ 5 170.9763 1.99 196.9949 C8H6ClN2S+ 5 196.9935 7.42 198.0014 C8H7ClN2S+ 5 198.0013 0.33 198.9725 C7H4ClN2OS+ 5 198.9727 -0.96 200.9701 C9H5Cl[37]ClO+ 1 200.9688 6.67 242.0265 C13H7ClN2O+ 1 242.0241 9.91 250.9907 C9H10Cl3N2+ 4 250.9904 1.35 252.9907 C9H10Cl2[37]ClN2+ 1 252.988 10.57 272.987 C12H10Cl3N+ 3 272.9873 -1.06 273.9963 C13H7ClN2OS+ 3 273.9962 0.2 275 C12[13]CH7ClN2OS+ 1 275.0001 -0.5 275.9928 C13H7[37]ClN2OS+ 1 275.9938 -3.54 276.9941 C13H7Cl2N2O+ 1 276.993 4.04 278.9905 C13H7Cl[37]ClN2O+ 1 278.9906 -0.24 280.9678 C14H8Cl3+ 5 280.9686 -3.03 307.9616 C13H6Cl2N2OS+ 3 307.9572 14.18 308.9648 C13H7Cl2N2OS+ 3 308.9651 -0.76 309.9676 C13H8Cl2N2OS+ 2 309.9729 -16.93 310.9619 C13H7Cl[37]ClN2OS+ 1 310.9627 -2.49 343.9345 C13H7Cl3N2OS+ 2 343.9339 1.81 344.9375 C12[13]CH7Cl3N2OS+ 1 344.9378 -0.81 346.9347 C13H8Cl2[37]ClN2OS+ 1 346.9393 -13.48 358.9585 C14H10Cl3N2OS+ 1 358.9574 2.98 360.9556 C14H10Cl2[37]ClN2OS+ 1 360.955 1.6 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 163.0316 412 27 165.0205 2556 169 167.0192 420 27 170.9766 564 37 196.9949 448 29 198.0014 1852 122 198.9725 2600 172 200.9701 584 38 242.0265 812 53 250.9907 1296 85 252.9907 572 37 272.987 464 30 273.9963 15080 999 275 1528 101 275.9928 2216 146 276.9941 1716 113 278.9905 596 39 280.9678 324 21 307.9616 584 38 308.9648 1896 125 309.9676 332 21 310.9619 700 46 343.9345 10344 685 344.9375 1356 89 346.9347 668 44 358.9585 1664 110 360.9556 1204 79 //