ACCESSION: MSBNK-BAFG-CSL2311096065
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: Levamisole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₁H₁₂N₂S
CH$EXACT_MASS: 204.0721
CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2
CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
CH$LINK: CAS 16595-80-5
CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 5.021 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 205.0794
MS$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$SPLASH: splash10-0udi-9000000000-5fd8f5f8916e6c29abc3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0303 16.4 999
  57.9915 0.5 30
  58.9999 1.1 67
  59.9947 3.3 201
  60.005 0.8 48
  65.0432 2.2 134
  71.9933 0.8 48
  72.0067 0.4 24
  73.0095 1.5 91
  74.0183 5.8 353
  74.0359 0.5 30
  75.0285 1.3 79
  76.0351 0.5 30
  77.0413 2.3 140
  86.0174 0.5 30
  89.0414 1.1 67
//