ACCESSION: MSBNK-BAFG-CSL2311096066
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004l-3910000000-fdedd4a429dd642685f4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.0417 1.3 10
  58.9997 2.8 23
  59.9964 2.5 20
  65.0438 10 82
  74.0102 2.7 22
  77.0423 25.6 211
  78.0494 3 24
  79.0571 11.7 96
  86.0094 2.6 21
  88.0242 10 82
  89.0413 2.4 19
  90.0487 2.7 22
  91.0572 117.4 969
  102.0471 1.7 14
  103.0349 1.3 10
  103.0552 24 198
  104.0507 1.8 14
  104.0623 4.6 37
  105.0708 23.3 192
  106.0659 3.4 28
  115.0549 22.3 184
  117.0645 50.5 416
  118.0656 29.9 246
  119.0799 3.4 28
  120.0794 1.3 10
  123.0275 73.9 610
  127.0546 12.2 100
  128.0622 42.5 350
  129.0708 24.9 205
  130.0659 29.2 241
  131.0735 11.8 97
  132.0818 8.9 73
  135.0273 7.9 65
  144.0813 10.2 84
  145.077 5.7 47
  146.0974 15.1 124
  148.0226 3.4 28
  150.0378 11.1 91
  178.0702 121 999
  188.0532 5 41
  205.0812 89 734
//