ACCESSION: MSBNK-Fiocruz-FIO00334
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 178.068300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-0930000000-339380648feb3e65ef30
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  91.054300 2562.000000 44
  103.054200 759.000000 13
  105.069800 2379.000000 41
  117.070000 4481.000000 77
  118.065200 4394.000000 76
  119.085800 626.000000 11
  123.026300 9064.000000 156
  124.029500 588.000000 10
  128.062000 1607.000000 28
  129.069900 6022.000000 104
  130.065700 1501.000000 26
  131.072900 2334.000000 40
  132.080400 1431.000000 25
  135.026300 1195.000000 21
  144.080800 1978.000000 34
  145.076200 2010.000000 35
  146.096500 7605.000000 131
  147.099800 772.000000 13
  150.037200 2489.000000 43
  178.068300 58060.000000 999
  179.071300 4762.000000 82
  180.064300 2048.000000 35
  188.052700 860.000000 15
  205.079200 37647.000000 648
  206.082000 3989.000000 69
  207.075100 1555.000000 27
//