MassBank Record: MSBNK-BAFG-CSL23111013102
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
//