ACCESSION: MSBNK-BAFG-CSL2311093301
RECORD_TITLE: Flubendazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9100000000-596e43fdf658ee798f1d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0282 2.9 28
  69.016 4.9 47
  73.0104 6.1 59
  74.0194 62.4 604
  75.027 103.1 999
  76.0211 12.1 117
  77.0293 21 203
  78.0359 9.2 89
  95.0308 52.1 504
  99.0235 1.6 15
  103.0293 2.9 28
  104.0369 9 87
  105.0452 8.6 83
  107.0293 1.2 11
  123.0352 2.1 20
  125.0381 2 19
  130.039 2 19
  131.0296 1.7 16
  131.0487 1.8 17
  133.0435 2.1 20
  146.0515 1.4 13
  157.0446 3.5 33
  158.0397 2.1 20
  182.0399 1.1 10
//