ACCESSION: MSBNK-BAFG-CSL2311094999
RECORD_TITLE: Oxfendazole; 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$NAME: Oxfendazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-004i-9600000000-e223db3130968349ab6f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0286 2 55
  52.0222 1.6 44
  52.0344 0.7 19
  53.0326 0.5 13
  65.0295 0.4 11
  68.9836 0.7 19
  69.0102 1.7 46
  75.0113 1.3 35
  75.0268 0.4 11
  76.0204 11.2 309
  77.0283 36.2 999
  77.0645 0.4 11
  77.0765 0.6 16
  78.0355 5.6 154
  79.0447 0.8 22
  89.0262 0.6 16
  90.0347 0.6 16
  91.0423 1 27
  92.0356 0.6 16
  94.9957 0.6 16
  102.0439 0.4 11
  103.0292 3.1 85
  104.0369 17.5 482
  104.0659 0.5 13
  104.0871 0.4 11
  105.0447 5.3 146
  113.0398 0.6 16
  115.0527 0.5 13
  116.0372 0.7 19
  118.053 0.8 22
  126.0445 0.5 13
  127.0539 1.1 30
  130.0394 1.8 49
  131.0465 4 110
  131.0641 0.5 13
  139.0526 0.7 19
  140.0484 1.3 35
  152.0498 0.5 13
  158.0347 0.6 16
  159.0439 1.8 49
  170.0189 0.6 16
  171.0245 1.3 35
  183.0158 0.8 22
  196.0216 1.8 49
//