ACCESSION: MSBNK-BAFG-CSL23111010416
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0032-2900000000-7d8709b089e77a4b093b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  43.0288 2.2 27
  51.0223 1.2 15
  53.0384 7.9 98
  66.0337 3.8 47
  68.0127 1.9 23
  69.0088 1.2 15
  76.0177 1.6 20
  78.0341 7.9 98
  79.0417 5.8 72
  80.0498 31.8 397
  81.0334 16.9 211
  92.0369 6.1 76
  93.0091 3.2 40
  93.045 6.2 77
  94.0524 1.2 15
  96.0467 0.9 11
  103.0292 3 37
  105.0439 2.7 33
  106.0289 23.7 296
  108.0446 17.7 221
  119.048 7.7 96
  120.0563 9 112
  121.0397 29.2 365
  122.025 1.6 20
  122.0464 0.8 10
  130.0402 18.6 232
  131.0236 4.1 51
  133.0394 7.1 88
  134.0476 11.3 141
  147.0431 10.8 135
  148.0509 79.9 999
  149.0372 1.7 21
  149.0582 4.5 56
  158.0345 6.3 78
  159.0442 1.3 16
  175.0385 6.7 83
  176.0459 55.5 693
//