ACCESSION: MSBNK-BAFG-CSL23111010409
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0g33-9200000000-bd0a4daaeb59b28fe5b0
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  38.0151 0.4 34
  39.023 1.6 136
  43.0284 1 85
  50.0152 1.7 145
  51.0232 5.5 469
  52.0181 2.1 179
  52.0304 2.4 204
  53.0023 0.5 42
  53.0386 7.5 640
  54.0335 0.5 42
  62.0147 0.5 42
  63.0229 1 85
  64.0178 1.2 102
  65.014 0.9 76
  65.0262 2.9 247
  66.0209 0.9 76
  66.0337 8.2 700
  67.0305 0.6 51
  67.0411 2 170
  68.0129 2.9 247
  69.0088 1.6 136
  70.0298 0.5 42
  75.0105 0.9 76
  76.0183 7.9 674
  77.0264 1.1 93
  78.034 6.6 563
  79.0176 0.9 76
  79.0419 3.6 307
  80.013 1.3 111
  80.0491 2.7 230
  81.0336 11.7 999
  92.0372 7.9 674
  93.009 2.9 247
  93.0441 4.2 358
  94.0305 0.6 51
  94.0523 0.5 42
  96.0436 1 85
  103.029 4.1 350
  104.0392 0.6 51
  105.046 2 170
  106.0294 5.7 486
  107.0365 0.6 51
  108.0455 1.5 128
  119.0483 1.1 93
  120.0566 1.7 145
  121.0394 8.2 700
  122.0236 0.5 42
  130.0402 2.1 179
  131.0243 0.5 42
  131.0495 0.7 59
  133.0426 0.4 34
  134.0475 1.5 128
  147.0417 0.8 68
  148.0492 1.3 111
//