MassBank Record: FIO00344



 Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00344
RECORD_TITLE: Praziquantel; 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] CB144_Praziquantel_pos_30eV_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 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_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 203.118300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0490000000-472ed6570d02d80aef23 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 83.084900 7298.000000 62 129.070400 1546.000000 13 132.081200 15446.000000 132 133.084600 1229.000000 10 144.081400 1246.000000 11 146.096900 13811.000000 118 147.100200 1331.000000 11 158.096800 3215.000000 27 174.091800 24646.000000 210 175.123400 10862.000000 93 176.126500 1213.000000 10 203.118300 117232.000000 999 204.121500 12609.000000 107 256.170100 4190.000000 36 285.196900 2730.000000 23 313.192000 1855.000000 16 //