ACCESSION: MSBNK-BAFG-CSL23111010413
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
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$NAME: Oxibendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₅N₃O₃
CH$EXACT_MASS: 249.1113
CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 20559-55-1
CH$LINK: INCHIKEY RAOCRURYZCVHMG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 6.663 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 250.1186
MS$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$SPLASH: splash10-0udi-9000000000-3c378495e3954fca9ac3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  37.0074 0.7 205
  38.0153 0.8 235
  39.0226 1.8 528
  40.018 0.8 235
  41.0256 0.6 176
  49.0073 0.5 146
  50.0151 3.4 999
  51.0104 0.5 146
  51.0226 3.3 969
  52.0175 3.3 969
  52.0299 1.1 323
  53.0014 0.4 117
  53.0378 1.4 411
  62.0146 0.5 146
  63.0237 0.5 146
  64.018 1.4 411
  65.013 0.6 176
  65.0257 1.4 411
  66.0214 0.6 176
  66.0336 1.5 440
  68.013 1.2 352
  69.0083 1.5 440
  75.0106 2.3 675
  76.0181 3.1 910
  77.0253 0.5 146
  78.0344 0.8 235
  81.0333 0.9 264
  92.0357 0.7 205
//