ACCESSION: MSBNK-BAFG-CSL23111010424
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-008c-9500000000-b68e5bc6c7cf399284ce
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  39.0226 0.9 54
  40.0184 0.4 24
  41.0259 0.4 24
  43.0292 1.7 102
  50.0154 1.3 78
  51.0228 4.9 296
  52.0183 1.9 115
  52.0305 1.8 108
  53.0385 8.3 502
  54.0333 0.4 24
  63.0225 0.7 42
  64.0179 0.8 48
  65.0135 0.8 48
  65.0255 2.6 157
  66.022 0.7 42
  66.0339 8.7 526
  67.0297 0.5 30
  67.0414 1.7 102
  68.0132 2.7 163
  68.0501 0.6 36
  69.008 1.3 78
  75.012 0.7 42
  76.0181 5.6 339
  77.0268 1.4 84
  78.0338 8.9 538
  79.0171 1 60
  79.028 1.1 66
  79.0415 5 302
  80.0135 1.4 84
  80.0491 8 484
  81.0332 16.5 999
  90.0331 0.5 30
  92.037 10.6 641
  93.0083 4.2 254
  93.0444 6.2 375
  94.0289 0.9 54
  94.0521 0.7 42
  95.0356 0.6 36
  96.0435 1.3 78
  103.0288 5.8 351
  104.0362 0.8 48
  105.0456 2 121
  106.029 11.9 720
  107.0365 1 60
  108.0437 3.7 224
  119.0482 3.3 199
  120.0314 0.4 24
  120.0545 3.1 187
  121.0397 15.5 938
  122.024 1 60
  122.0443 0.8 48
  130.0399 6.1 369
  131.0218 1.1 66
  131.0482 0.6 36
  133.0377 1 60
  134.0476 2.6 157
  147.0419 1.9 115
  148.0502 7 423
  149.0345 0.5 30
  149.057 0.8 48
  158.0335 0.9 54
  175.0395 0.7 42
  176.0463 1.5 90
//