ACCESSION: MSBNK-BAFG-CSL23111013112
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004i-9300000000-a77279478a1e3fd11189
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  44.9798 3 256
  48.9844 1.8 153
  49.0082 1 85
  50.016 2.2 187
  51.0113 0.5 42
  51.0234 2.2 187
  52.0189 2.9 247
  61.0082 1.5 128
  61.98 4.3 367
  62.0158 2.7 230
  63.0235 4 341
  64.0188 5.1 435
  65.0257 1.1 93
  68.9797 2.1 179
  69.9744 0.9 76
  69.9882 0.4 34
  72.9842 2.8 239
  73.008 1 85
  73.9811 0.4 34
  74.0152 4.8 409
  75.0115 4.9 418
  75.0236 4.4 375
  76.019 11.7 999
  77.0276 0.6 51
  77.0388 1.4 119
  78.0348 3 256
  78.9411 2.2 187
  81.9873 0.6 51
  84.9853 1.6 136
  85.9795 3.6 307
  86.0153 1 85
  87.0241 1.1 93
  88.0194 0.6 51
  88.031 0.5 42
  89.0268 0.5 42
  90.0339 1.2 102
  92.0385 0.9 76
  92.98 2.7 230
  93.9868 1.5 128
  96.9848 1.1 93
  98.0156 4.8 409
  99.0106 0.8 68
  99.0238 6.1 520
  99.9951 1.6 136
  100.0188 1.1 93
  100.0304 0.9 76
  101.0417 0.6 51
  102.9418 0.4 34
  103.0323 0.6 51
  107.9917 0.7 59
  108.9888 0.7 59
  111.0244 0.5 42
  111.9977 0.7 59
  113.0384 1.8 153
  114.0339 0.6 51
  119.9898 0.8 68
  121.0044 0.8 68
  122.0168 1.6 136
  123.0109 0.6 51
  123.0252 1.3 111
  124.0189 1.1 93
  124.0327 0.8 68
  125.0403 4 341
  126.0474 6.3 537
  127.0444 0.7 59
  138.0374 0.6 51
  139.0426 0.6 51
  140.0538 0.5 42
  147.0107 0.7 59
  148.0066 1.1 93
  151.0436 2.6 222
  152.0492 1.2 102
  153.0561 0.5 42
  160.0079 0.7 59
//