ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//