MassBank Record: MSBNK-BAFG-CSL2311095754
ACCESSION: MSBNK-BAFG-CSL2311095754
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0a59-0900000000-d4026ba00d64a57fc0bc
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0423 7.1 13
77.0289 36 66
103.0418 28.4 52
104.0378 135.1 248
109.0108 39.9 73
116.0368 6 11
119.049 6.9 12
122.006 44.2 81
130.0395 9 16
131.048 347.4 638
136.0086 6.6 12
154.0645 6.4 11
159.0428 543.3 999
163.0192 10.9 20
164.0264 7.4 13
171.0258 24.5 45
190.0065 37.5 68
191.0144 39.2 72
198.037 12.3 22
199.0443 8.6 15
225.0474 19.5 35
239.0512 7.2 13
240.0591 6 11
268.0538 14.6 26
//