ACCESSION: MSBNK-BAFG-CSL2311095755
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9600000000-25458e8ec650f07d25a8
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  51.0298 4.6 54
  52.0229 1.2 14
  52.0355 1 11
  53.0314 1.7 20
  65.0296 1.8 21
  65.0421 4.5 53
  66.038 1.2 14
  68.983 9.2 108
  69.0124 4.3 50
  69.9896 0.9 10
  75.013 5.5 64
  75.0271 1 11
  76.0216 41.6 491
  77.0296 84.6 999
  78.0365 12.7 149
  79.0443 2.3 27
  81.9888 3.1 36
  89.0395 2.4 28
  90.0346 1.9 22
  91.042 1.9 22
  92.0377 5.8 68
  92.9805 2.8 33
  93.0457 1.4 16
  93.9889 1.6 18
  94.9954 5.3 62
  96.0031 1.5 17
  101.0391 1.3 15
  102.0475 1.5 17
  103.0296 6.4 75
  104.0373 29.1 343
  105.045 7.5 88
  108.9984 2.5 29
  110.0057 1 11
  113.0379 2.5 29
  115.0549 4.5 53
  119.0481 2.4 28
  119.9897 2.1 24
  120.0549 0.9 10
  120.9989 1.1 12
  122.0041 4.6 54
  125.0403 1.6 18
  126.0461 4.7 55
  127.0546 12.3 145
  128.0588 3.5 41
  130.0398 4.7 55
  131.0472 4.8 56
  136.0078 0.9 10
  139.054 5.3 62
  140.0483 4.5 53
  145.01 1.6 18
  152.0484 1.7 20
  153.0563 1.5 17
  154.0646 1.1 12
  158.017 1 11
  159.0428 1.2 14
  164.0489 1.5 17
  169.011 1.8 21
  170.0164 2.5 29
  171.026 10.6 125
  172.0262 1.1 12
  196.0215 3.5 41
//