ACCESSION: MSBNK-BAFG-CSL2311093295
RECORD_TITLE: Flubendazole; 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$NAME: Flubendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₂FN₃O₃
CH$EXACT_MASS: 313.0863
CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
CH$LINK: CAS 31430-15-6
CH$LINK: INCHIKEY CPEUVMUXAHMANV-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 9.113 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
MS$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$SPLASH: splash10-004j-9200000000-b2205d7c5df0f0734828
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  51.0282 1.9 18
  69.0164 3.9 37
  73.0102 5.6 53
  74.019 56 537
  75.0268 104.1 999
  75.0569 1.2 11
  76.0212 9.9 95
  77.0289 21.8 209
  78.036 8.1 77
  90.0342 1.3 12
  95.0312 87.6 840
  103.0292 3.3 31
  104.0375 17.5 167
  105.045 14.4 138
  123.0223 1.5 14
  123.0335 4.3 41
  125.0372 1.6 15
  130.0402 3.7 35
  131.0281 1.8 17
  131.0469 4.4 42
  132.0552 1 9
  133.045 2.9 27
  145.0448 1.3 12
  146.0509 1.4 13
  157.044 4.3 41
  158.0395 4 38
  159.044 2.2 21
  182.0378 1.4 13
  184.0566 1.2 11
//