MassBank Record: FIO00343

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Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: FIO00343
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (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_20eV_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 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021182
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 20 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 203.117900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0092000000-0dbdbc1e5a8153d5764a PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 83.085200 4483.000000 19 146.096500 7711.000000 32 175.122900 5858.000000 24 203.117900 239708.000000 999 204.120900 23122.000000 96 285.195900 4775.000000 20 313.190900 65074.000000 271 314.194100 11160.000000 47 //