ACCESSION: MSBNK-BAFG-CSL2311107651
RECORD_TITLE: Mebendazole; 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$NAME: Mebendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₃N₃O₃
CH$EXACT_MASS: 295.0957
CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3
CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
CH$LINK: CAS 31431-39-7
CH$LINK: INCHIKEY OPXLLQIJSORQAM-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 8.672 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.103
MS$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$SPLASH: splash10-004i-9400000000-a38762bc7ea6df37e7c1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.0129 0.9 11
  75.0139 0.8 10
  76.0217 9.2 120
  77.0413 76.3 999
  78.0368 6.7 87
  90.0361 1.3 17
  103.0292 4.3 56
  104.0378 10.8 141
  105.0449 10.4 136
  113.0393 1.1 14
  115.0544 1.4 18
  127.0559 1.6 20
  128.0608 0.9 11
  130.0403 3.2 41
  131.0475 2.5 32
  139.0544 3.5 45
  140.0482 2.4 31
  164.0466 0.9 11
//