ACCESSION: MSBNK-BAFG-CSL2311095759
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-9400000000-6ece711e68f3bee33ee6
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  51.0303 7.1 119
  52.0245 2.6 43
  52.0342 1.9 32
  53.0301 1.9 32
  60.0039 0.7 11
  64.0547 0.6 10
  65.0303 1.4 23
  65.0413 3.4 57
  66.0379 1.6 26
  67.9744 0.7 11
  68.9828 11.8 198
  69.0118 2.9 48
  69.9899 1 16
  74.0166 1.1 18
  75.0149 8.1 136
  75.0363 0.6 10
  76.0213 41.8 704
  77.0293 59.3 999
  78.0359 10 168
  79.0442 0.7 11
  81.989 3.7 62
  82.9841 1.4 23
  83.9924 0.9 15
  87.0229 0.8 13
  88.0187 0.9 15
  88.0319 0.8 13
  89.0393 2.4 40
  90.035 2.5 42
  91.043 1.6 26
  92.0368 4.6 77
  92.9787 3.2 53
  92.9906 0.7 11
  93.0455 1.4 23
  93.9884 1 16
  94.9956 3.7 62
  95.9904 0.8 13
  99.0254 1.5 25
  101.0393 1.5 25
  102.0455 1.3 21
  103.0284 5.3 89
  103.0607 0.6 10
  104.037 12.9 217
  105.0451 5 84
  108.0018 0.9 15
  108.998 1.6 26
  110.0069 0.7 11
  113.0376 2.6 43
  114.0446 0.8 13
  115.0533 4.3 72
  118.0509 0.8 13
  119.0484 0.9 15
  119.99 1.5 25
  121.0089 0.8 13
  122.0051 2.2 37
  123.013 0.7 11
  125.0382 1.6 26
  126.046 5.4 90
  127.054 9.1 153
  128.06 2.1 35
  130.0407 2.6 43
  131.0489 1.5 25
  135.0017 0.8 13
  137.0404 1 16
  138.0464 0.8 13
  139.0532 4.8 80
  140.0483 3.3 55
  145.0093 1.5 25
  152.0492 2 33
  153.058 1.1 18
  154.0651 0.9 15
  158.0187 0.8 13
  159.0432 0.7 11
  164.05 1 16
  169.0103 1.9 32
  170.0193 1.2 20
  171.0261 4.5 75
  183.0092 0.6 10
  196.021 2.4 40
//