ACCESSION: MSBNK-BAFG-CSL2311096058
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0v00-9000000000-3b493b26227a88008015
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.0418 0.8 27
  51.0299 29.6 999
  52.0372 1.1 37
  57.9922 0.8 27
  59.0018 2.1 70
  59.9949 7.3 246
  63.0396 1.3 43
  64.0344 0.6 20
  65.0433 15.7 529
  71.9934 1.4 47
  73.0121 0.5 16
  74.0181 5.3 178
  75.027 3.8 128
  76.0348 1.5 50
  77.0415 21.4 722
  78.048 2.3 77
  87.0258 0.6 20
  89.0396 7.3 246
  90.049 0.6 20
  91.0554 6.1 205
  102.0471 1.5 50
  102.06 0.4 13
  103.0548 1.9 64
  115.0559 0.9 30
  126.0479 0.6 20
  127.0538 0.4 13
  128.0623 0.6 20
//