ACCESSION: MSBNK-BAFG-CSL2311095760
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-5900000000-484a9d2988995bc45c49
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  51.0292 2.7 20
  52.0365 1.6 11
  53.0322 1.9 14
  64.0344 1.4 10
  65.0422 6.6 49
  68.9827 6.5 48
  69.0108 2 14
  75.0126 2.9 21
  76.0216 31.7 237
  77.0298 133.4 999
  78.0362 13.5 101
  79.0439 2.4 17
  81.9899 1.6 11
  90.035 2.8 20
  91.0299 1.6 11
  91.0423 2.7 20
  92.0381 7 52
  93.0456 2.1 15
  93.9885 2.1 15
  94.9958 6.2 46
  102.0453 1.4 10
  103.0297 6.5 48
  103.0411 6.3 47
  104.0377 125.2 937
  105.0451 13.9 104
  108.998 4.2 31
  109.009 4.4 32
  115.0536 4.8 35
  116.0353 2.9 21
  118.0518 2.7 20
  119.0474 6 44
  119.0606 1.4 10
  119.9896 2.1 15
  120.0548 1.8 13
  120.998 3.4 25
  122.0053 12.1 90
  123.0131 2.2 16
  126.0451 2.9 21
  127.0536 11.1 83
  128.0479 1.4 10
  128.0605 2.4 17
  130.0396 11.9 89
  131.0471 49.6 371
  134.9986 1.8 13
  136.0082 4.5 33
  139.0529 5.7 42
  140.0485 4.4 32
  145.0101 1.4 10
  152.0484 2 14
  153.0575 1.8 13
  154.065 3.9 29
  158.0342 2.5 18
  159.0419 17.4 130
  166.0651 2.2 16
  170.0194 2.6 19
  171.0256 25.9 193
  172.0308 2.6 19
  181.0749 1.7 12
  186.0357 2.4 17
  196.0208 5.3 39
  198.037 2.7 20
  211.0312 2 14
  224.0394 3.8 28
//