MassBank Record: FIO00346

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Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: FIO00346
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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 132.080700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0089-0900000000-c5ff862373e835bc247f PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 83.084500 4973.000000 139 105.069700 597.000000 17 115.054400 483.000000 13 117.069900 2924.000000 81 128.061700 1265.000000 35 129.069700 7988.000000 223 130.065600 2148.000000 60 131.072700 2280.000000 64 132.080700 35859.000000 999 133.083900 3159.000000 88 144.080600 2566.000000 71 145.088000 1966.000000 55 146.096300 11716.000000 326 147.099600 1255.000000 35 155.060200 423.000000 12 158.096300 2377.000000 66 173.107000 548.000000 15 174.091000 25720.000000 717 175.094200 2582.000000 72 185.106800 544.000000 15 203.117300 2307.000000 64 //