MassBank Record: MSBNK-BAFG-CSL2311095753
ACCESSION: MSBNK-BAFG-CSL2311095753
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: Fenbendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H13N3O2S
CH$EXACT_MASS: 299.0728
CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1
CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: CAS
43210-67-9
CH$LINK: INCHIKEY
HDDSHPAODJUKPD-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.947 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0801
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-9200000000-5224565194ba08c8fa33
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
39.0306 2.2 54
51.0277 9.9 246
52.024 3.6 89
52.0338 3.5 87
53.031 1.8 44
60.0076 0.6 14
63.0131 0.6 14
64.0483 0.6 14
65.028 1.2 29
65.0422 2 49
66.0249 0.4 9
66.0373 1.9 47
67.9764 1.1 27
68.9825 11.4 284
69.0108 4 99
69.9889 1 24
74.0196 1.9 47
75.0145 8 199
75.0392 0.6 14
76.0209 39 971
77.0293 40.1 999
78.036 7.2 179
79.0426 1.1 27
80.9802 0.8 19
81.9894 4 99
82.9843 0.9 22
83.9927 0.6 14
86.0171 0.8 19
87.0238 0.7 17
88.0271 1.6 39
89.0249 0.6 14
89.0385 3.1 77
90.0353 0.9 22
91.0415 1.7 42
92.0373 2.1 52
92.9802 4.1 102
93.0437 0.9 22
93.9764 0.6 14
93.9869 0.8 19
94.9955 2.8 69
95.9898 0.6 14
96.0035 0.6 14
98.0159 0.6 14
99.0235 0.9 22
99.0311 0.4 9
101.039 1.7 42
102.0466 1.8 44
103.0285 2.5 62
103.0444 0.4 9
104.0363 4.3 107
105.0441 2.4 59
107.9992 0.6 14
108.9972 1.1 27
109.0099 0.4 9
113.039 2.8 69
114.0329 0.6 14
114.0456 1.1 27
115.0537 2.9 72
119.9876 1 24
122.0064 1 24
123.0104 0.5 12
125.0375 1.2 29
126.0456 5.4 134
127.0527 5.4 134
128.06 1 24
130.0391 1.2 29
131.0459 0.4 9
137.037 0.5 12
139.0535 2.5 62
140.0486 2.7 67
145.0085 0.8 19
151.0387 0.5 12
152.0496 1.2 29
153.0557 0.8 19
158.0164 0.5 12
164.0477 0.6 14
169.0089 1.6 39
170.0179 1.1 27
171.0258 2 49
183.0102 0.6 14
196.0209 1.5 37
//