ACCESSION: MSBNK-BAFG-CSL23111013110
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00dl-0960000000-8cd8580f57b82a22a723
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  44.9796 1.5 14
  64.0187 1.9 18
  76.0188 2.4 23
  78.0349 1.4 13
  91.0293 2.8 27
  92.0373 1.9 18
  99.9954 6.1 58
  102.0354 1.2 11
  103.0296 2.6 25
  107.9906 2.8 27
  108.9986 1.2 11
  111.0005 1.7 16
  111.9944 2.5 24
  113.0038 1.3 12
  117.046 1.1 10
  119.9913 1.2 11
  120.997 1.5 14
  123.9937 1.8 17
  125.0402 1.3 12
  126.0463 3.1 29
  127.0064 30.5 294
  128.9564 3.2 30
  130.053 1.7 16
  135.002 4.4 42
  136.0099 2 19
  138.0132 3 28
  139.006 9.9 95
  140.0498 2.2 21
  143.9681 6.5 62
  148.0103 19.4 187
  151.0425 2.8 27
  152.0501 4.7 45
  153.0222 3.2 30
  153.0585 2.5 24
  155.9662 7 67
  160.008 5.4 52
  161.0158 2.8 27
  162.0204 1.2 11
  163.0334 14.7 141
  165.0226 4.5 43
  170.9789 103.6 999
  174.0114 1.8 17
  178.0525 1.1 10
  179.0605 4 38
  180.0458 5.1 49
  182.9792 2.8 27
  183.0153 1.5 14
  184.0227 1.5 14
  185.0062 1.2 11
  186.0131 3.3 31
  187.0188 4.9 47
  188.027 7.3 70
  189.0094 12.1 116
  194.0459 1.5 14
  195.0564 2.3 22
  195.9836 1.1 10
  198.9731 12 115
  203.0179 1.6 15
  207.053 3.2 30
  210.0262 1.3 12
  211.0334 22.6 217
  212.0184 5.6 54
  213.0191 3.7 35
  214.0055 10.6 102
  215.0147 5.8 55
  216.0224 8.7 83
  218.992 1.2 11
  219.973 2.4 23
  220.9787 1.8 17
  221.9861 1.5 14
  222.973 1.9 18
  223.9799 1.1 10
  229.0187 1.5 14
  238.0228 1.6 15
  239.0281 20.1 193
  241.0171 5.6 54
  242.0252 71.8 692
  244.9964 2.5 24
  245.9784 7.7 74
  248.977 1.6 15
  249.9838 1.6 15
  250.9931 14 135
  272.9911 4.9 47
  273.9964 33.3 321
  275.9875 7.9 76
//