ACCESSION: MSBNK-BAFG-CSL23111013108
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-024l-1930000000-b51ad45629a6bc3c6757
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  44.9799 2.5 42
  52.0175 0.6 10
  61.9796 0.7 11
  63.0235 1.1 18
  64.0187 3.7 62
  68.9802 1 16
  72.9845 1.5 25
  74.015 0.8 13
  75.0237 1.5 25
  76.0185 5 84
  78.0336 2.1 35
  78.9407 0.9 15
  84.9852 0.7 11
  85.9791 1.8 30
  90.0363 1.3 22
  91.0292 5.1 86
  92.0374 2.9 49
  93.9875 0.9 15
  96.9837 1.3 22
  99.0222 1 16
  99.9954 8.4 142
  102.034 1.3 22
  103.0291 3.3 55
  104.037 1.3 22
  107.9904 4.4 74
  108.9975 2 33
  111.0006 2 33
  111.995 4.3 72
  113.0037 1.7 28
  113.9759 0.6 10
  116.0377 0.7 11
  116.9573 0.8 13
  117.0439 1 16
  118.0543 0.9 15
  119.9918 1.5 25
  120.9976 2.5 42
  123.9941 1.1 18
  124.0308 0.9 15
  125.0044 0.9 15
  125.0383 3.3 55
  126.0465 6.4 108
  127.0065 30.2 512
  128.956 2.9 49
  129.0463 0.7 11
  130.0521 0.9 15
  135.0027 4.4 74
  136.007 3 50
  136.9905 1 16
  138.0109 1.7 28
  138.0392 0.7 11
  139.0057 7.5 127
  140.0497 4.5 76
  143.9666 6.5 110
  147.0005 0.8 13
  148.0092 19.6 332
  150.0386 0.7 11
  151.0426 5.2 88
  152.0493 7.6 128
  153.0246 2.1 35
  153.0573 5.2 88
  155.9681 3.5 59
  159.0035 0.7 11
  160.0072 8.7 147
  161.0152 5.5 93
  163.0328 8 135
  165.02 2 33
  165.0452 0.7 11
  167.0404 0.6 10
  167.0625 0.9 15
  169.9687 1 16
  170.9783 58.9 999
  174.0096 2.6 44
  176.0061 0.8 13
  177.0456 1.4 23
  178.0542 1.9 32
  179.0589 7.5 127
  180.0454 7.3 123
  181.0547 1.5 25
  182.9785 2 33
  183.0127 2 33
  184.021 2 33
  185.0136 1.3 22
  186.01 5.2 88
  187.0181 5.4 91
  188.0253 6.5 110
  189.0106 12.5 212
  193.9664 1.3 22
  194.9761 0.9 15
  195.0553 1.2 20
  195.9803 1 16
  196.9921 0.7 11
  198.9721 2.7 45
  200.0122 0.8 13
  202.0069 0.7 11
  202.0259 0.7 11
  203.0151 1.5 25
  207.0564 2.7 45
  210.024 1 16
  211.0328 13.7 232
  212.0175 5.8 98
  213.0222 2.6 44
  214.006 11 186
  215.0133 4.2 71
  216.0182 4.8 81
  218.992 0.7 11
  219.9733 1.4 23
  220.9855 1.3 22
  221.9938 0.6 10
  222.9694 2 33
  223.9817 0.8 13
  229.0178 1.6 27
  238.0256 0.7 11
  239.0276 6.3 106
  241.0168 3.9 66
  242.025 40.5 686
  244.994 1.2 20
  245.9786 4.8 81
  248.9746 0.7 11
  249.9821 1.4 23
  250.9898 4.8 81
  272.9876 2.2 37
  273.9983 4.4 74
  275.9854 2.8 47
//