ACCESSION: MSBNK-BAFG-CSL2311094997
RECORD_TITLE: Oxfendazole; 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$NAME: Oxfendazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-0fb9-7900000000-fff6fa41e05e85795bd2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  51.0286 1.8 44
  52.0357 1.2 29
  53.0341 0.8 19
  63.0386 0.4 9
  65.0409 0.7 17
  68.9825 0.6 14
  69.0121 1.3 32
  75.012 0.9 22
  76.0202 10.3 257
  77.0287 40 999
  77.0598 1.2 29
  77.0791 0.5 12
  78.0349 4.4 109
  89.0271 0.8 19
  90.0336 1 24
  91.0422 1.1 27
  92.0372 1.1 27
  94.9977 0.6 14
  102.0374 0.5 12
  103.029 1.7 42
  103.0406 0.7 17
  104.0371 33.1 826
  105.0449 5 124
  113.0371 0.5 12
  115.0519 0.4 9
  116.0362 1.4 34
  118.0497 0.5 12
  119.06 0.8 19
  119.076 0.5 12
  122.0043 0.6 14
  127.0539 1.5 37
  130.0394 2.7 67
  131.0469 11.4 284
  139.0528 1 24
  140.0495 1.7 42
  146.036 0.5 12
  152.0506 0.8 19
  153.0541 0.7 17
  159.0422 6.1 152
  169.0097 0.5 12
  170.0158 0.8 19
  171.0248 2.1 52
  183.0151 0.7 17
  196.0204 2.7 67
  210.0291 0.7 17
//