ACCESSION: MSBNK-Eawag-EQ321152
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 358.9395
MS$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$SPLASH: splash10-0a4i-0009000000-e6fec3ad89cc5d90283b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.9936 C7H3ClN2O- 1 165.9939 -1.98
  196.9578 C7H2ClN2OS- 2 196.9582 -2.11
  211.9817 C8H5ClN2OS- 1 211.9817 0.38
  305.9416 C13H4Cl2N2OS- 1 305.9427 -3.65
  309.9472 C13H5Cl3N2O- 1 309.9473 -0.34
  310.9552 C13H6Cl3N2O- 1 310.9551 0.1
  323.964 C14H7Cl3N2O- 1 323.9629 3.2
  341.9195 C13H5Cl3N2OS- 1 341.9194 0.48
  356.9428 C14H8Cl3N2OS- 1 356.9428 -0.14
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  165.9936 249989.7 2
  196.9578 2549557 26
  211.9817 12039336 125
  305.9416 120816.4 1
  309.9472 150956.6 1
  310.9552 1399713.2 14
  323.964 118977.9 1
  341.9195 29584908 307
  356.9428 96120328 999
//