ACCESSION: MSBNK-BAFG-CSL2311096059
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$SPLASH: splash10-00bc-2900000000-66e97af3e04f10c07235
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  58.9991 2.5 13
  59.9949 3.6 19
  65.0424 6.1 32
  74.0086 5.9 31
  77.0419 17.8 95
  78.0491 2 10
  79.0572 13.1 70
  86.007 3.6 19
  88.0233 9.8 52
  91.0571 182.8 983
  103.0548 31 166
  104.0611 5.8 31
  105.0708 31.5 169
  106.066 5.6 30
  115.055 27.3 146
  117.0652 71.8 386
  118.0656 46.2 248
  119.0802 5.6 30
  120.0809 3.1 16
  123.0272 146.1 785
  127.0548 16.3 87
  128.0622 54.6 293
  129.0703 35.4 190
  130.0656 31.3 168
  131.0731 17.6 94
  132.0811 15.9 85
  135.0265 13.4 72
  144.081 18.4 98
  145.0766 7.8 41
  146.0968 13.8 74
  148.0213 5.2 27
  150.0373 15.3 82
  178.0698 185.7 999
  188.0543 4.8 25
  205.0801 54.9 295
//