ACCESSION: MSBNK-Eawag-EQ321159
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-066r-9000000000-ec03c59296086f67e89a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  57.9757 CNS- 1 57.9757 0.28
  62.0036 C4N- 1 62.0036 -0.2
  65.9986 C3NO- 1 65.9985 0.65
  74.0037 C5N- 1 74.0036 1.05
  81.9756 C3NS- 1 81.9757 -0.78
  85.9803 C3HClN- 1 85.9803 0.46
  86.0036 C6N- 1 86.0036 0.09
  89.0144 C5HN2- 1 89.0145 -0.92
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  50.0036 1597394.2 250
  57.9757 5249644 823
  62.0036 48147.9 7
  65.9986 6371841.5 999
  74.0037 102489.3 16
  81.9756 13127.1 2
  85.9803 67407.5 10
  86.0036 24406.5 3
  89.0144 48361.7 7
//