ACCESSION: MSBNK-BAFG-CSL23111010422
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05aj-6900000000-023e9e575075cba581c2
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  39.0231 0.5 16
  43.0297 2.2 74
  50.0158 0.9 30
  51.0233 2.7 90
  52.0187 1.5 50
  52.0306 1.2 40
  53.0391 10.7 359
  54.0348 0.4 13
  63.0235 0.7 23
  64.0181 0.6 20
  65.0132 0.6 20
  65.0267 1.2 40
  66.021 0.5 16
  66.0341 6.5 218
  67.0422 1.2 40
  68.0135 3.2 107
  68.0498 0.5 16
  69.0088 1.5 50
  76.018 3.7 124
  77.0259 0.6 20
  78.0343 10.8 363
  79.0191 1.1 37
  79.0296 0.6 20
  79.0421 7.5 252
  80.0147 0.8 26
  80.0499 20.4 686
  81.0338 20.2 679
  90.0351 0.4 13
  92.0374 12.2 410
  93.0085 5.5 185
  93.0453 7.6 255
  94.0301 1.2 40
  94.0551 1.1 37
  95.036 1 33
  96.046 1.5 50
  103.03 6.3 211
  104.0381 0.6 20
  105.0462 2.5 84
  106.0296 20.2 679
  107.0372 1.3 43
  108.045 10.2 343
  119.0482 7.2 242
  120.057 5.2 174
  121.0402 28.8 968
  122.024 2.2 74
  130.04 15 504
  131.0263 4.3 144
  131.0472 0.6 20
  133.0398 4.9 164
  134.0476 7.7 259
  147.0433 4.9 164
  148.0512 29.7 999
  149.0334 1.1 37
  149.0577 2 67
  158.0354 2.6 87
  159.0425 1.3 43
  175.0383 3 100
  176.046 9.8 329
//