MassBank Record: FIO00345



 Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00345
RECORD_TITLE: Praziquantel; 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] CB144_Praziquantel_pos_40eV_CB000054.txt

CH$NAME: Praziquantel CH$COMPOUND_CLASS: Non-Natural Product; Drug CH$FORMULA: C19H24N2O2 CH$EXACT_MASS: 312.18378 CH$SMILES: C(C4)CCC(C4)C(=O)N(C1)CC(c32)N(CCc(cccc3)2)C(=O)1 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: KEGG D00471 CH$LINK: NIKKAJI J2.787A CH$LINK: PUBCHEM 7847537
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_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 174.091700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fl0-0920000000-4b4b7e731ba9ab20d076 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 83.084800 6582.000000 175 84.088400 471.000000 13 117.070300 1086.000000 29 129.070300 4274.000000 114 130.066500 793.000000 21 131.073200 896.000000 24 132.081200 28598.000000 761 133.084400 2379.000000 63 144.081200 1849.000000 49 146.096900 12494.000000 332 147.100200 1334.000000 35 158.096800 3054.000000 81 173.107700 738.000000 20 174.091700 37550.000000 999 175.095000 3641.000000 97 185.107300 711.000000 19 203.118000 19797.000000 527 204.121300 2270.000000 60 256.169800 1712.000000 46 //