ACCESSION: MSBNK-Fiocruz-FIO00333
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB142_Levamisole_pos_20eV_CB000052.txt

CH$NAME: Levamisole
CH$COMPOUND_CLASS: Non-Natural Product; Drug
CH$FORMULA: C₁₁H₁₂N₂S
CH$EXACT_MASS: 204.07212
CH$SMILES: c(c3)ccc(c3)C(C1)N=C(S2)N(CC2)1
CH$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$LINK: CAS 14769-73-4
CH$LINK: KEGG D08114
CH$LINK: NIKKAJI J8.518I
CH$LINK: PUBCHEM 96024804
CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N
CH$LINK: COMPTOX DTXSID4023206

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 205.079600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0190000000-49a9ae546ec3a269617e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  146.096500 5357.000000 29
  178.068600 30075.000000 163
  179.071500 2716.000000 15
  205.079600 183898.000000 999
  206.082400 16741.000000 91
  207.075700 6116.000000 33
//