ACCESSION: MSBNK-BAFG-CSL23111010420
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ge9-9100000000-30e23c4e11c1e0e44ca2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  37.0078 0.6 80
  38.0156 0.5 67
  39.023 2 269
  40.0182 0.6 80
  41.0256 0.7 94
  43.0291 0.8 108
  50.0152 2.2 297
  51.0232 5.9 796
  52.0185 2.4 323
  52.0312 2.4 323
  53.0018 0.6 80
  53.0388 6.1 823
  54.0341 0.6 80
  62.015 0.4 54
  63.0228 1 134
  64.0176 1.4 188
  65.0133 1.4 188
  65.0262 3.5 472
  66.0216 1.3 175
  66.0337 6.8 917
  67.0294 0.7 94
  67.0419 1.5 202
  68.0128 2.7 364
  68.0477 0.5 67
  69.0083 1.4 188
  75.0099 1.2 161
  76.018 7.4 999
  77.0256 1.1 148
  77.0363 0.4 54
  78.0333 4.6 620
  79.0165 0.5 67
  79.0411 1.8 242
  80.0128 0.8 108
  80.0498 2.7 364
  81.0333 7.1 958
  92.0366 6 809
  93.0075 1.7 229
  93.0447 2.2 297
  94.0294 0.5 67
  94.0539 0.5 67
  96.0442 0.8 108
  103.0293 2.3 310
  104.0361 0.4 54
  105.0441 1.1 148
  106.0292 2.4 323
  108.0447 0.4 54
  121.0402 2.2 297
  122.0245 0.5 67
  130.0366 0.5 67
  134.0466 0.6 80
//