ACCESSION: MSBNK-BAFG-CSL23111013114
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-004j-4900000000-3423c8416abb6266ea11
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  44.9794 3.2 210
  48.9843 1.3 85
  50.0155 0.5 32
  51.0234 0.9 59
  52.0178 1 65
  61.9797 2.4 157
  62.0157 0.6 39
  63.0228 2.4 157
  64.0183 6.1 400
  65.0263 0.8 52
  68.9798 2.1 138
  69.9891 0.5 32
  72.9838 3.3 216
  74.0153 1.7 111
  75.0104 1.7 111
  75.0238 2.7 177
  76.0187 11.1 729
  77.0263 0.9 59
  77.0395 1.3 85
  78.0338 4.7 308
  78.9408 1.4 92
  81.9875 0.8 52
  84.9849 0.9 59
  85.9787 3.4 223
  88.0176 0.7 46
  90.0342 2.4 157
  91.0286 5.1 335
  92.0369 3.6 236
  92.9799 1.5 98
  93.9873 1.7 111
  96.0035 0.4 26
  96.9831 1.4 92
  98.0141 1 65
  99.0027 0.4 26
  99.0231 3.1 203
  99.995 11.7 768
  100.0301 0.6 39
  101.0391 0.7 46
  102.034 1 65
  102.9374 0.6 39
  103.0292 2.5 164
  104.0382 1.1 72
  104.0505 0.4 26
  107.9902 4.1 269
  108.984 0.6 39
  108.9977 1.7 111
  111.0007 1.6 105
  111.9946 2.9 190
  113.0027 0.9 59
  113.0379 1.4 92
  113.9733 0.7 46
  114.0343 0.6 39
  116.036 0.7 46
  116.9567 0.5 32
  117.0455 0.8 52
  118.0553 0.6 39
  119.9894 1.1 72
  120.9982 2.7 177
  122.0168 0.6 39
  123.0225 1.8 118
  123.9926 0.7 46
  124.0254 1.8 118
  125.0058 0.8 52
  125.0388 9.6 630
  126.0468 15.2 999
  127.0057 14.4 946
  127.0415 0.8 52
  128.9564 3.2 210
  129.0441 0.5 32
  130.0516 0.6 39
  135.0027 2 131
  136.01 2.3 151
  137.0378 0.5 32
  138.0111 1.2 78
  138.0298 0.8 52
  139.0046 4 262
  139.0416 1.7 111
  139.9873 0.5 32
  140.0494 5.7 374
  143.9667 2.2 144
  147.002 1.5 98
  148.0093 13.5 887
  150.0364 2.1 138
  151.0423 10.4 683
  152.05 9.5 624
  153.0362 0.6 39
  153.0568 4.3 282
  155.9661 1.3 85
  157.0124 0.5 32
  159.0024 1.6 105
  160.0072 8.1 532
  161.0137 4.1 269
  162.031 0.8 52
  163.034 2 131
  165.0483 0.5 32
  166.0501 0.5 32
  169.9706 0.6 39
  170.9769 9.5 624
  173.0165 0.4 26
  174.0096 2.5 164
  176.0056 1 65
  177.0446 0.7 46
  178.0527 0.8 52
  179.0593 3.6 236
  180.043 3.9 256
  181.053 0.6 39
  183.015 1.9 124
  184.0194 0.6 39
  185.0052 0.9 59
  186.0075 1.6 105
  187.0177 2.6 170
  188.0242 1.8 118
  189.0087 2.8 184
  190.0073 0.6 39
  193.9635 0.5 32
  195.9912 0.5 32
  198.9732 0.5 32
  200.001 0.6 39
  206.0426 0.6 39
  207.0535 0.9 59
  211.0307 1.6 105
  212.0192 1.1 72
  213.0218 0.8 52
  214.0048 3.4 223
  215.0149 1.7 111
  218.9687 0.7 46
  219.9659 1 65
  242.0258 3.5 230
  245.9776 1.2 78
//
