MassBank Record: MSBNK-BAFG-CSL23111013112
ACCESSION: MSBNK-BAFG-CSL23111013112
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-9300000000-a77279478a1e3fd11189
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
44.9798 3 256
48.9844 1.8 153
49.0082 1 85
50.016 2.2 187
51.0113 0.5 42
51.0234 2.2 187
52.0189 2.9 247
61.0082 1.5 128
61.98 4.3 367
62.0158 2.7 230
63.0235 4 341
64.0188 5.1 435
65.0257 1.1 93
68.9797 2.1 179
69.9744 0.9 76
69.9882 0.4 34
72.9842 2.8 239
73.008 1 85
73.9811 0.4 34
74.0152 4.8 409
75.0115 4.9 418
75.0236 4.4 375
76.019 11.7 999
77.0276 0.6 51
77.0388 1.4 119
78.0348 3 256
78.9411 2.2 187
81.9873 0.6 51
84.9853 1.6 136
85.9795 3.6 307
86.0153 1 85
87.0241 1.1 93
88.0194 0.6 51
88.031 0.5 42
89.0268 0.5 42
90.0339 1.2 102
92.0385 0.9 76
92.98 2.7 230
93.9868 1.5 128
96.9848 1.1 93
98.0156 4.8 409
99.0106 0.8 68
99.0238 6.1 520
99.9951 1.6 136
100.0188 1.1 93
100.0304 0.9 76
101.0417 0.6 51
102.9418 0.4 34
103.0323 0.6 51
107.9917 0.7 59
108.9888 0.7 59
111.0244 0.5 42
111.9977 0.7 59
113.0384 1.8 153
114.0339 0.6 51
119.9898 0.8 68
121.0044 0.8 68
122.0168 1.6 136
123.0109 0.6 51
123.0252 1.3 111
124.0189 1.1 93
124.0327 0.8 68
125.0403 4 341
126.0474 6.3 537
127.0444 0.7 59
138.0374 0.6 51
139.0426 0.6 51
140.0538 0.5 42
147.0107 0.7 59
148.0066 1.1 93
151.0436 2.6 222
152.0492 1.2 102
153.0561 0.5 42
160.0079 0.7 59
//