ACCESSION: MSBNK-BAFG-CSL23111013103
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-6900000000-f68bf1de58b7e328c71a
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  44.9801 3.1 189
  48.9848 1.8 110
  50.0161 0.8 49
  51.0243 1.7 104
  52.0195 1.2 73
  61.0085 0.6 36
  61.9799 2.3 140
  62.0154 1.2 73
  63.0238 2.7 165
  64.0191 7.7 471
  65.026 0.8 49
  65.0371 0.4 24
  68.9805 1.6 98
  69.9753 0.7 42
  72.9846 3.5 214
  74.0161 2.1 128
  75.0115 3.2 196
  75.0237 2.5 153
  76.019 12.8 784
  77.0263 1.2 73
  77.0392 1.6 98
  78.0345 4.8 294
  78.9405 1.5 91
  80.9801 0.4 24
  81.9876 0.9 55
  83.9921 0.8 49
  84.9847 1.4 85
  85.9797 4.3 263
  87.0243 0.5 30
  88.0181 0.8 49
  88.0295 0.5 30
  90.0341 1.5 91
  91.0305 3.3 202
  92.0379 2.1 128
  92.9803 1.7 104
  93.9885 1.8 110
  95.991 0.5 30
  96.9851 1.5 91
  97.9926 0.5 30
  98.0151 1.8 110
  99.0242 4.1 251
  99.9959 8.2 502
  100.0338 0.5 30
  101.0398 0.8 49
  102.0379 0.4 24
  102.0497 0.6 36
  102.9403 0.6 36
  103.03 1.8 110
  104.0369 0.8 49
  107.9915 2.4 147
  108.9999 0.8 49
  109.984 0.5 30
  111.0005 0.9 55
  111.995 2.5 153
  113.0043 0.4 24
  113.0401 1.8 110
  114.0346 0.7 42
  116.0369 0.4 24
  116.9588 0.6 36
  117.0461 0.7 42
  118.0543 0.8 49
  119.9926 1.3 79
  120.9992 2.2 134
  122.0145 0.9 55
  123.023 2.1 128
  124.0272 2.7 165
  125.0393 7.2 441
  126.0477 16.3 999
  127.0066 6.8 416
  127.0413 1.2 73
  128.9567 2.3 140
  135.0013 1.1 67
  136.0079 1.6 98
  137.0392 0.8 49
  138.0366 1.2 73
  139.0075 1.4 85
  139.0424 1.7 104
  140.0511 4.3 263
  143.9687 1 61
  147.0029 0.9 55
  148.0096 8.1 496
  150.0364 2.1 128
  151.0433 9 551
  152.0495 6.6 404
  153.0577 2.1 128
  155.9663 0.5 30
  157.0139 0.6 36
  159.0026 1.1 67
  160.0089 7.1 435
  161.0158 1.6 98
  163.0328 0.7 42
  165.0453 0.7 42
  166.0574 0.5 30
  170.9809 3 183
  174.0112 1.9 116
  177.0475 0.7 42
  178.0531 0.6 36
  179.0616 2.3 140
  180.0474 2.1 128
  183.016 1.8 110
  184.0314 0.5 30
  185.0073 1.1 67
  186.0115 0.9 55
  187.0145 0.6 36
  188.0187 0.7 42
  189.0112 1.5 91
  190.0077 0.4 24
  200.0034 0.4 24
  211.0286 0.5 30
  214.0085 1.4 85
  215.0144 0.8 49
  222.9707 0.4 24
  242.024 0.6 36
//