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MassBank Record: MSBNK-BAFG-CSL2311107657

Mebendazole; LC-ESI-QTOF; MS2; 50 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311107657
RECORD_TITLE: Mebendazole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0bvi-5950000000-85343e82016b419e8737
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0287 2.7 13
  77.0422 171.3 882
  104.0375 2.3 11
  105.0345 194 999
  130.039 8 41
  131.0243 2 10
  131.0475 4.1 21
  132.0555 3.1 15
  158.0336 12 61
  159.0422 18.2 93
  160.0486 6.7 34
  166.0638 7.9 40
  167.071 2.1 10
  181.0758 3 15
  186.0304 23.4 120
  191.0581 2.2 11
  208.0874 7.1 36
  264.076 156 803
//

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