ACCESSION: MSBNK-BAFG-CSL2311095752
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ugi-2900000000-67df9e29323f00145590
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.0424 9.4 38
  68.9833 6.6 26
  76.0211 24.5 99
  77.0296 133.4 544
  78.036 9 36
  79.0434 2.7 11
  90.035 2.5 10
  91.0423 4.2 17
  92.0381 5.7 23
  94.9958 6.4 26
  103.0296 3.8 15
  103.0413 14.1 57
  104.0378 244.8 999
  105.0447 12.9 52
  109.0098 14.6 59
  115.0537 3.2 13
  116.0361 6.3 25
  118.052 3 12
  119.0476 8.7 35
  119.0597 3.9 15
  120.0549 2.5 10
  120.9976 4.5 18
  122.0055 24.1 98
  127.0534 9.6 39
  128.0606 3.2 13
  130.0395 15.6 63
  131.0477 144.5 589
  136.0078 9.4 38
  139.0529 3.5 14
  140.0488 3.6 14
  146.0322 2.5 10
  153.0566 2.5 10
  154.064 5.5 22
  158.0332 3.4 13
  159.0422 71.9 293
  163.0192 5 20
  164.0265 2.5 10
  166.0639 3.2 13
  171.0253 34.7 141
  172.0326 4.2 17
  181.0754 2.5 10
  186.0364 4.4 17
  190.0066 3.6 14
  191.0144 5.4 22
  196.0201 5.3 21
  198.0352 5.1 20
  199.0424 2.6 10
  211.0317 3.6 14
  224.0375 5.2 21
  225.0464 4.1 16
  239.0483 2.7 11
//