ACCESSION: MSBNK-Eawag-EQ321102
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 360.954
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9574
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$SPLASH: splash10-0a4i-0009000000-4896d8b28bca85f865c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0213 C8H6ClN2+ 2 165.0214 -0.74
  198.0012 C8H7ClN2S+ 2 198.0013 -0.35
  273.9937 C13H6Cl2N3+ 2 273.9933 1.43
  276.9932 C13H7Cl2N2O+ 1 276.993 0.89
  311.9617 C13H7Cl3N2O+ 1 311.9618 -0.54
  343.9341 C13H7Cl3N2OS+ 1 343.9339 0.44
  358.9573 C14H10Cl3N2OS+ 1 358.9574 -0.37
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  165.0213 1130488.1 2
  198.0012 7626072 14
  273.9937 1298681.4 2
  276.9932 1587386 3
  311.9617 3572884.8 6
  343.9341 57218748 112
  358.9573 509958912 999
//