ACCESSION: MSBNK-Fiocruz-FIO00335
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 178.068500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00b9-0900000000-408cd49d75c26186b6e2
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  91.054400 4651.000000 350
  92.058200 497.000000 37
  103.054400 2472.000000 186
  104.061400 516.000000 39
  105.070000 2659.000000 200
  106.066200 321.000000 24
  115.054500 1753.000000 132
  116.057700 175.000000 13
  117.058200 4041.000000 304
  118.065200 4128.000000 311
  119.085900 447.000000 34
  120.080800 360.000000 27
  123.026600 10898.000000 821
  124.029700 697.000000 52
  125.022500 407.000000 31
  127.054400 299.000000 23
  128.062300 4093.000000 308
  129.069800 2825.000000 213
  130.065500 4098.000000 309
  131.072700 2287.000000 172
  132.080800 2087.000000 157
  133.084300 191.000000 14
  135.026600 1064.000000 80
  144.081000 1856.000000 140
  145.077100 610.000000 46
  146.096600 1688.000000 127
  147.100000 218.000000 16
  148.021700 325.000000 24
  150.037400 1369.000000 103
  155.060600 1508.000000 114
  156.063600 157.000000 12
  178.068500 13263.000000 999
  179.071500 1285.000000 97
  180.064400 498.000000 38
  188.052900 266.000000 20
  205.079300 2815.000000 212
  206.082100 347.000000 26
  207.075000 145.000000 11
//