MassBank Record: MSBNK-BAFG-CSL2311095747
ACCESSION: MSBNK-BAFG-CSL2311095747
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0kai-1900000000-db11844cc769ab339486
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
65.0417 7.8 32
68.9814 3.7 15
76.0239 15.5 64
77.0292 76.2 318
78.0352 6 25
91.0439 2.8 11
92.0374 2.9 12
94.9955 4.6 19
103.0415 24.5 102
104.0379 191.3 798
105.0443 8.6 35
109.0104 22.8 95
115.0536 2.7 11
116.0356 6.6 27
118.0521 4 16
119.0486 11.1 46
120.9998 3.9 16
122.0055 32.8 136
127.0537 4.9 20
128.0618 2.7 11
130.0394 13.4 55
131.0479 239.2 999
136.0086 9.8 40
139.0531 2.5 10
146.0332 4.2 17
154.0631 4.8 20
158.0346 4.1 17
159.0425 204.2 852
163.0183 9 37
164.0262 4.6 19
166.0646 2.7 11
171.0258 28 116
172.0342 4.7 19
186.036 4.9 20
190.0061 9 37
191.0145 14.9 62
196.0219 4.2 17
198.0356 7.8 32
199.0436 4.5 18
211.0307 3.1 12
224.0384 4.2 17
225.0466 10.9 45
239.0507 5.3 22
//