ACCESSION: MSBNK-BAFG-CSL23111013106
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-004i-9700000000-e83e51b76d31b91bc3df
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  44.9797 3.4 246
  48.984 2.1 152
  49.0083 0.6 43
  50.0158 1.5 108
  51.0229 2.5 180
  52.0182 2.4 173
  61.0075 0.7 50
  61.9799 3.5 253
  62.0157 1.6 115
  63.0236 4.5 325
  64.0186 8.5 615
  65.0249 0.8 57
  68.9798 1.9 137
  69.9766 0.6 43
  72.9847 3.7 267
  73.9796 0.7 50
  74.016 2.6 188
  75.01 4.2 304
  75.022 4.6 333
  76.0187 13.8 999
  77.0264 0.9 65
  77.0394 1.3 94
  78.0342 3.8 275
  78.9409 1.7 123
  81.9868 0.8 57
  83.9924 0.6 43
  84.984 2.7 195
  85.9793 4 289
  86.0172 0.5 36
  87.024 0.6 43
  88.0201 1.5 108
  90.0353 2.1 152
  91.0296 2.4 173
  92.0363 2 144
  92.9799 2.4 173
  93.9881 1.6 115
  96.9846 1 72
  97.9795 0.6 43
  97.9944 0.6 43
  98.0145 3.3 238
  99.0237 6.7 485
  99.9955 5.4 390
  100.0183 0.5 36
  100.0304 0.9 65
  101.0376 0.9 65
  102.0356 0.7 50
  102.9426 0.5 36
  103.0283 1.1 79
  104.0418 0.8 57
  107.9912 1.5 108
  108.9927 1 72
  110.9971 0.9 65
  111.9963 1.9 137
  112.0241 0.5 36
  113.0396 2.8 202
  119.9902 1.3 94
  120.998 1.8 130
  122.0163 1.2 86
  123.0225 2.6 188
  124.0273 2.8 202
  125.0391 6.2 448
  126.0467 12.3 890
  127.0064 3.1 224
  127.0408 0.5 36
  128.9563 1.4 101
  134.9999 1 72
  136.0095 1 72
  137.0393 0.7 50
  138.0341 1.5 108
  139.0069 1 72
  139.042 1.5 108
  140.0495 2.4 173
  143.9681 0.5 36
  146.9999 1 72
  148.009 5.5 398
  150.0373 1.2 86
  151.0419 7.7 557
  152.0487 4.3 311
  153.0556 1.6 115
  159.0005 0.8 57
  160.0081 4.4 318
  161.0142 1.1 79
  162.0285 0.4 28
  170.975 1.2 86
  174.0124 1.7 123
  176.0463 0.4 28
  177.0451 0.5 36
  179.0542 0.4 28
  179.0642 0.6 43
  180.0447 0.8 57
  183.0117 0.9 65
  186.0102 0.6 43
  189.0139 0.6 43
  214.0113 0.7 50
//
