MassBank Record: AU106705

Home Search Record Index Data Privacy Imprint


Triclabendazole; 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
metabolomics-usi visualisation

ACCESSION: AU106705
RECORD_TITLE: Triclabendazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 11.8 min AC$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 334.0617 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: splash10-00di-0390000000-19e15a4b196227bf4cd1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 148.0083 C7H4N2S+ 4 148.009 -4.79 163.0323 C8H7N2S+ 3 163.0324 -0.6 165.0206 C11H3NO+ 4 165.0209 -2.08 167.0184 C5H10ClNOS+ 4 167.0166 10.73 170.9774 C9HNOS+ 5 170.9773 0.18 172.9732 C9[37]ClN2+ 1 172.9721 6.68 182.9778 C7H4ClN2S+ 5 182.9778 -0.2 196.9923 C10H7Cl2+ 4 196.9919 1.92 198.0017 C8H7ClN2S+ 5 198.0013 1.79 198.9725 C7H4ClN2OS+ 5 198.9727 -1.11 199.9743 C9[13]CClN2O+ 1 199.9733 5.23 200.9695 C7H4[37]ClN2OS+ 1 200.9703 -4.21 229.9894 C14H2N2S+ 3 229.9933 -17.24 239.0259 C13H7N2OS+ 2 239.0274 -6.3 242.0245 C13H7ClN2O+ 1 242.0241 1.41 244.0193 C10H10Cl2N2O+ 2 244.0165 11.61 250.9899 C12H7Cl2NO+ 3 250.9899 -0.25 251.9948 C12H8Cl2NO+ 3 251.9977 -11.61 252.9873 C12H7Cl[37]ClNO+ 1 252.9875 -0.88 272.9881 C13H6ClN2OS+ 4 272.9884 -0.93 273.9961 C13H7ClN2OS+ 3 273.9962 -0.43 274.9995 C12[13]CH7ClN2OS+ 1 275.0001 -2.14 275.9923 C13H7[37]ClN2OS+ 1 275.9938 -5.35 276.9949 C12[13]CH7[37]ClN2OS+ 1 276.9972 -8.17 280.9709 C12H7Cl2N2S+ 2 280.9702 2.5 307.9586 C13H6Cl2N2OS+ 4 307.9572 4.56 308.9657 C13H7Cl2N2OS+ 4 308.9651 2.13 309.963 C14H7Cl3NO+ 2 309.9588 13.55 343.934 C13H7Cl3N2OS+ 2 343.9339 0.16 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 148.0083 336 11 163.0323 1716 56 165.0206 2408 78 167.0184 388 12 170.9774 3848 126 172.9732 524 17 182.9778 512 16 196.9923 492 16 198.0017 1220 39 198.9725 9648 315 199.9743 492 16 200.9695 1624 53 229.9894 352 11 239.0259 344 11 242.0245 2320 75 244.0193 324 10 250.9899 2472 80 251.9948 376 12 252.9873 1000 32 272.9881 868 28 273.9961 30504 999 274.9995 2836 92 275.9923 5540 181 276.9949 1488 48 280.9709 676 22 307.9586 572 18 308.9657 1036 33 309.963 312 10 343.934 2108 69 //