ACCESSION: MSBNK-BAFG-CSL2311095746
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004i-9100000000-0662d44db6695c64be38
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  39.0308 1.5 48
  51.0287 13 418
  52.0241 5.3 170
  53.0312 1.1 35
  60.0039 0.5 16
  64.051 0.5 16
  65.029 1.8 58
  65.0408 1.6 51
  66.0293 0.6 19
  67.9774 1 32
  68.9825 11.8 380
  69.0101 4.3 138
  69.9896 0.8 25
  74.0177 2.5 80
  75.0132 13.6 438
  76.021 31 999
  77.0164 0.6 19
  77.0307 8.5 273
  78.0351 4.8 154
  79.0441 0.5 16
  80.9819 0.8 25
  81.9895 3.1 99
  82.9842 0.8 25
  86.0152 1.1 35
  87.0234 1.6 51
  88.02 1 32
  89.0392 2.1 67
  91.0422 0.4 12
  91.0546 0.5 16
  92.0382 1 32
  92.9799 3.6 116
  93.9741 0.5 16
  94.9946 1.5 48
  95.0043 0.5 16
  98.0156 1.2 38
  99.0237 1.2 38
  101.0389 0.5 16
  102.0445 0.6 19
  103.0276 0.6 19
  105.0443 0.4 12
  113.0371 2.2 70
  114.0347 0.4 12
  115.0548 1.3 41
  119.9905 0.5 16
  125.0371 1.1 35
  126.0459 3.2 103
  127.0534 2 64
  137.0367 0.7 22
  138.0418 0.6 19
  139.0549 1.5 48
  140.049 0.6 19
  169.0114 0.8 25
  196.0228 0.6 19
//