ACCESSION: MSBNK-BAFG-CSL23111013102
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fi1-2910000000-288be75032365d547614
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  44.9798 2.9 124
  48.9848 1 42
  51.0223 0.5 21
  52.0188 0.7 30
  61.9794 1.5 64
  62.0152 0.4 17
  63.024 1.8 77
  64.0183 4.8 205
  65.0267 0.5 21
  68.9803 1 42
  69.975 0.5 21
  69.9885 0.5 21
  72.9849 2.8 120
  74.0163 1.2 51
  75.0114 0.9 38
  75.0232 1.6 68
  76.0189 7.5 321
  77.0264 0.5 21
  77.0403 0.9 38
  78.034 4.2 180
  78.9414 1.1 47
  81.9893 1 42
  84.9853 1.4 60
  85.9801 1.8 77
  88.0194 0.6 25
  90.0341 1.9 81
  91.03 5.4 231
  92.0367 2.7 115
  92.9797 1.4 60
  93.9876 1.1 47
  96.9849 1.4 60
  98.0179 0.5 21
  99.0237 1.2 51
  99.9954 11.2 480
  101.0393 0.7 30
  102.0338 1.1 47
  103.0301 2.7 115
  104.0357 1.5 64
  107.9909 5.1 218
  108.9846 0.4 17
  108.9978 1.5 64
  110.0025 0.4 17
  110.9998 1.5 64
  111.995 3 128
  113.0043 1.6 68
  113.0382 0.8 34
  113.9741 0.6 25
  116.0398 0.7 30
  116.9562 0.7 30
  117.0454 0.8 34
  118.0519 0.8 34
  119.9903 1.4 60
  120.9981 2.5 107
  123.0235 0.7 30
  123.9964 1.1 47
  124.02 0.4 17
  124.0296 0.6 25
  125.0038 0.9 38
  125.0383 6.6 282
  126.0482 6.8 291
  127.0065 23.3 999
  127.0406 0.8 34
  128.9557 3.2 137
  130.0497 0.7 30
  135.0014 3.1 132
  136.0082 2.9 124
  136.9886 0.6 25
  138.0093 1.2 51
  138.0344 1.3 55
  139.0053 6.1 261
  139.0409 1.1 47
  139.9886 0.6 25
  140.0487 6.2 265
  143.9666 3.9 167
  147.001 0.9 38
  148.0095 18.7 801
  150.0353 2.1 90
  151.0424 7.6 325
  152.0509 10 428
  153.0259 1.1 47
  153.0591 5.7 244
  155.9684 1.9 81
  157.0113 0.7 30
  159.0015 0.9 38
  160.0084 8.3 355
  161.0147 4.2 180
  162.0191 1.1 47
  163.033 3.8 162
  165.0229 0.9 38
  165.0459 0.5 21
  166.0519 0.4 17
  169.9685 0.8 34
  170.9786 23.2 994
  173.0184 0.5 21
  174.0124 2.4 102
  176.0028 0.8 34
  177.0463 1.1 47
  178.0543 2.1 90
  179.0353 0.4 17
  179.0608 6 257
  180.045 6.3 270
  181.0528 0.6 25
  182.9791 0.5 21
  183.0125 2.6 111
  184.0216 1.3 55
  185.007 1.5 64
  186.0131 3.5 150
  187.0159 3.3 141
  188.0272 3.3 141
  189.0109 7.2 308
  190.0013 0.5 21
  193.9668 1.1 47
  194.0499 1.1 47
  195.0578 0.8 34
  195.9809 1.2 51
  198.9757 1 42
  200.0034 0.6 25
  202.0157 0.9 38
  206.047 0.5 21
  207.0582 2.8 120
  210.0234 0.8 34
  211.0329 6.1 261
  212.0161 2 85
  213.0218 2.3 98
  214.0074 4.9 210
  215.0152 2.7 115
  216.0243 1.5 64
  219.9741 0.4 17
  220.9824 0.7 30
  221.9866 0.7 30
  222.9737 0.9 38
  229.0196 0.4 17
  239.0264 0.9 38
  241.011 0.7 30
  241.03 0.5 21
  242.0256 13.8 591
  245.0053 0.5 21
  245.978 3.7 158
  248.9885 0.4 17
  250.9904 1 42
  272.9878 0.5 21
  275.9891 0.6 25
//