ACCESSION: MSBNK-BAFG-CSL2311095005
RECORD_TITLE: Oxfendazole; 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$NAME: Oxfendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H13N3O3S
CH$EXACT_MASS: 315.0678
CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3
CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: CAS 53716-50-0
CH$LINK: INCHIKEY BEZZFPOZAYTVHN-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 6.579 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 316.075
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-9000000000-6b6d0918bbf8894e3074
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0156 0.4 42
  51.0282 4.1 435
  52.0226 2 212
  64.0447 0.5 53
  65.0303 0.5 53
  68.9829 0.5 53
  69.0103 3.2 340
  75.011 2.6 276
  76.02 9.4 999
  77.0277 4.4 467
  78.0352 1.5 159
  89.0399 0.6 63
  91.0391 0.5 53
  99.0256 0.4 42
  103.03 0.6 63
  104.0404 0.6 63
//
