ACCESSION: MSBNK-BAFG-CSL23111013101
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004i-9400000000-8cf03d945ad0db6e4987
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  44.9795 3.1 238
  48.9841 1.9 146
  49.0076 0.4 30
  50.0156 2.2 169
  51.0112 1 76
  51.0233 2 153
  52.019 2 153
  61.0072 1 76
  61.9795 3.5 268
  62.0154 2 153
  63.0235 3.6 276
  64.018 6.2 476
  65.0271 1.2 92
  68.9799 2.2 169
  69.976 0.7 53
  69.9865 0.5 38
  72.984 3 230
  73.0071 0.5 38
  73.982 0.4 30
  74.016 5.1 391
  75.0108 2.6 199
  75.0226 4.4 338
  76.0182 13 999
  77.0268 1.5 115
  77.0382 1 76
  78.0337 3.3 253
  78.9412 1.9 146
  80.9803 0.5 38
  81.9883 1.1 84
  84.9846 1.6 122
  85.9793 3.4 261
  86.0172 0.5 38
  87.0229 0.9 69
  88.0177 0.7 53
  88.0302 0.6 46
  89.0256 0.5 38
  89.0383 0.4 30
  90.0344 1.2 92
  91.0291 1.3 99
  92.0366 1.5 115
  92.9794 2.5 192
  93.9873 1.6 122
  96.9853 1.2 92
  97.994 0.5 38
  98.0155 4.1 315
  99.0235 6.4 491
  99.9949 2.1 161
  100.0176 0.7 53
  100.0286 1 76
  101.039 1 76
  102.0326 0.6 46
  102.9397 0.6 46
  103.0282 0.8 61
  104.0423 0.8 61
  107.9916 0.8 61
  108.9846 0.6 46
  111.9963 1 76
  113.0404 1.7 130
  114.0342 0.4 30
  114.0451 0.5 38
  119.9916 0.9 69
  120.997 0.7 53
  122.0144 1.5 115
  123.023 1.5 115
  124.0248 2.5 192
  125.0382 6.2 476
  126.0465 7.7 591
  127.0052 1.2 92
  127.0395 0.5 38
  128.9555 0.7 53
  129.048 0.5 38
  136.0117 0.4 30
  137.0394 0.7 53
  138.0346 1.3 99
  139.0399 0.8 61
  140.0493 1.4 107
  146.9993 0.6 46
  148.0096 2.5 192
  150.0305 0.4 30
  151.0419 4.9 376
  152.0519 1.8 138
  153.0555 0.5 38
  160.007 1.9 146
  170.9792 0.6 46
  174.0124 0.7 53
//