ACCESSION: MSBNK-Eawag-EQ321155
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3211

CH$NAME: Triclabendazole
CH$NAME: Triclabendazol
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: 357.95012
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: PUBCHEM CID:50248
CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 45565
CH$LINK: COMPTOX DTXSID7043952

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.9395
MS$FOCUSED_ION: PRECURSOR_M/Z 356.9428
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0002-1900000000-e79f0dad86cbb7cb4483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.11
  65.9985 C3NO- 1 65.9985 -0.26
  102.0223 C6H2N2- 1 102.0223 -0.16
  113.0147 C7HN2- 1 113.0145 1.31
  130.0172 C7H2N2O- 1 130.0173 -0.63
  136.9911 C6H2ClN2- 1 136.9912 -0.51
  152.9862 C6H2ClN2O- 1 152.9861 0.5
  160.9567 C6H3Cl2O- 2 160.9566 0.6
  165.9939 C7H3ClN2O- 1 165.9939 -0.05
  167.0016 C7H4ClN2O- 1 167.0018 -1.16
  179.0018 C8H4ClN2O- 1 179.0018 0.2
  196.9582 C7H2ClN2OS- 1 196.9582 0.08
  211.9817 C8H5ClN2OS- 1 211.9817 0.38
  341.9192 C13H5Cl3N2OS- 1 341.9194 -0.6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.9757 7381235 114
  65.9985 334275.2 5
  102.0223 85902.8 1
  113.0147 132443.5 2
  130.0172 349791.5 5
  136.9911 95786.1 1
  152.9862 550060.1 8
  160.9567 648450.8 10
  165.9939 1760517.9 27
  167.0016 99653.9 1
  179.0018 598959.5 9
  196.9582 64446268 999
  211.9817 480629.7 7
  341.9192 81098.5 1
//