ACCESSION: MSBNK-BAFG-CSL2311095748
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9800000000-4982fe5288019054db3f
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  51.0292 3.9 35
  52.0242 1.7 15
  52.0354 2.3 20
  53.0317 2.2 19
  65.0303 1.6 14
  65.0423 6.7 60
  68.9823 8.2 74
  69.0106 2.4 21
  75.0118 5.1 46
  76.0208 35.8 324
  77.0294 110.1 999
  78.036 13.6 123
  79.0439 2.2 19
  81.989 3.3 29
  89.0396 1.9 17
  90.035 2.9 26
  91.0296 1.5 13
  91.0419 2.4 21
  92.0374 7.4 67
  92.9794 2.8 25
  93.044 2.3 20
  93.9876 2 18
  94.9956 7.2 65
  96.0027 2 18
  102.0435 1.9 17
  103.0283 8.9 80
  104.0369 63.9 579
  105.0446 10.2 92
  108.0017 1.3 11
  108.9981 5.4 48
  113.0379 1.4 12
  115.0533 4.8 43
  116.0359 1.5 13
  118.0489 1.4 12
  119.0465 3.6 32
  119.9877 2.2 19
  120.0544 1.4 12
  120.9964 1.6 14
  122.0051 6.8 61
  123.0125 1.1 9
  125.0363 1.2 10
  126.0457 4.2 38
  127.0532 12 108
  128.0599 3.2 29
  130.0388 7.1 64
  131.0468 16.1 146
  134.9987 1.2 10
  136.0079 2.1 19
  139.0534 4.7 42
  140.0476 4.7 42
  145.009 1.5 13
  151.0468 1.2 10
  152.0487 2.4 21
  153.0563 2.2 19
  154.0642 2.1 19
  158.0323 1.7 15
  159.0415 4.3 39
  164.0482 1.9 17
  166.0633 1.3 11
  169.0096 1.6 14
  170.0173 2.3 20
  171.025 17.4 157
  186.0355 1.2 10
  196.0203 4.9 44
  224.0388 1.4 12
//