ACCESSION: MSBNK-BAFG-CSL23111010412
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 6.663 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$SPLASH: splash10-0v00-9000000000-b0c4a4b623149d06148d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  37.0074 0.6 85
  38.0154 0.9 128
  39.0227 2.5 356
  40.0179 0.8 114
  41.026 0.8 114
  43.0295 0.7 99
  49.0062 0.5 71
  50.015 3.1 442
  51.0229 5 713
  52.0186 2.9 413
  52.0304 2.3 328
  53.0031 0.6 85
  53.0387 3.6 513
  62.0158 0.5 71
  63.0235 1.1 156
  64.0178 1.5 214
  65.0141 0.6 85
  65.0263 3.1 442
  66.0212 1.4 199
  66.0339 4.5 642
  67.029 0.7 99
  67.0416 1.2 171
  68.0134 1.8 256
  69.0086 1.5 214
  75.0105 2 285
  76.0188 7 999
  77.0255 0.9 128
  78.0346 2.8 399
  79.042 1.4 199
  80.0129 0.6 85
  80.0488 1.3 185
  81.0338 3.6 513
  92.0365 2.9 413
  93.0083 0.7 99
  93.0444 0.9 128
  94.0304 0.7 99
  96.0451 0.5 71
  103.0318 1.3 185
  105.0461 0.8 114
  106.029 0.7 99
  121.0391 0.6 85
//