ACCESSION: MSBNK-BAFG-CSL2311096062
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-002f-6900000000-d5b9010ebd65969fb900
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  58.9999 4.7 23
  59.9944 3.8 18
  65.0431 17.4 85
  74.0086 3 14
  77.0422 46.7 228
  78.0484 6.3 30
  79.0572 15 73
  88.0238 3.5 17
  89.0396 3.4 16
  90.0471 5.7 27
  91.0573 203.9 999
  102.0476 2.6 12
  103.0556 38.2 187
  104.0495 2.7 13
  104.0626 9.9 48
  105.0706 19.6 96
  106.0653 3.8 18
  115.0547 30.5 149
  117.0607 48.1 235
  118.066 20.3 99
  123.0268 56.9 278
  127.0545 16.3 79
  128.0623 55.6 272
  129.07 9.2 45
  130.0658 47 230
  131.0735 6.1 29
  132.0815 7.1 34
  135.0263 5.1 24
  144.0814 9.2 45
  148.0206 2.7 13
  150.0376 3.4 16
  178.0694 18.7 91
  205.0796 2 9
//