ACCESSION: MSBNK-BAFG-CSL23111013105
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Triclabendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₉Cl₃N₂OS
CH$EXACT_MASS: 357.9501
CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1
CH$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: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.11 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 358.9574
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00di-0690000000-28fa5bc47af7b9341acd
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  91.0293 1.7 13
  99.9952 1.6 12
  103.0299 1.3 10
  107.9919 1.3 10
  111.9956 1.5 11
  123.9944 1.6 12
  127.0062 17.6 139
  128.9562 2.3 18
  130.051 1.3 10
  135.0006 2.5 19
  138.0112 3.2 25
  139.0056 7.9 62
  143.9671 5.1 40
  148.0088 12.1 96
  153.0207 2.8 22
  155.9668 6 47
  160.0106 1.9 15
  163.0326 19.7 156
  165.0216 10.7 84
  170.9786 119.7 949
  179.0606 1.7 13
  180.0479 3 23
  182.9772 7.3 57
  186.0141 1.7 13
  187.021 2.9 23
  188.0248 3.9 30
  189.0115 7.5 59
  194.975 1.3 10
  196.9947 2.7 21
  198.0024 3 23
  198.9731 33.3 264
  207.0561 1.8 14
  211.0329 22.9 181
  212.016 5.2 41
  213.0244 3 23
  214.0051 6.5 51
  215.016 3.6 28
  216.0211 8.2 65
  218.9904 2.1 16
  219.9742 1.9 15
  221.9929 1.4 11
  222.9725 1.7 13
  229.0185 1.4 11
  239.0274 31.7 251
  241.0185 7 55
  242.0248 80.3 637
  244.9919 3.5 27
  245.9785 6.6 52
  248.974 1.3 10
  249.9841 1.3 10
  250.9901 28.2 223
  272.9849 6.3 49
  273.9974 125.9 999
  275.9865 19.6 155
  276.9917 2 15
  280.9718 3.2 25
  307.9546 1.9 15
//