MassBank Record: FIO00336



 Levamisole; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //