ACCESSION: MSBNK-Fiocruz-FIO00336
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 130.065500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ec-1900000000-ca0f7799112d42972b0d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.037100 134.000000 21
  90.046600 222.000000 34
  91.054200 6211.000000 961
  92.057600 607.000000 94
  95.049400 395.000000 61
  102.046600 214.000000 33
  103.054300 3334.000000 516
  104.061400 804.000000 124
  105.070000 1753.000000 271
  106.066100 287.000000 44
  115.054500 2505.000000 388
  116.058700 314.000000 49
  117.057800 4445.000000 688
  118.065000 2101.000000 325
  119.071100 261.000000 40
  120.080800 206.000000 32
  123.026600 4538.000000 702
  124.029700 317.000000 49
  125.022400 196.000000 30
  127.054600 588.000000 91
  128.062400 5197.000000 804
  129.068700 977.000000 151
  130.065500 6457.000000 999
  131.071900 1167.000000 181
  132.080800 962.000000 149
  134.018700 132.000000 20
  135.026500 444.000000 69
  143.073400 232.000000 36
  144.081000 1209.000000 187
  145.065400 341.000000 53
  146.096800 304.000000 47
  148.021700 205.000000 32
  150.037700 300.000000 46
  155.060600 1551.000000 240
  156.063800 177.000000 27
  178.068600 1687.000000 261
  179.071700 189.000000 29
  205.078900 185.000000 29
//