MassBank Record: EQ327201

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Praziquantel; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ327201
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3272

CH$NAME: Praziquantel CH$NAME: 2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H24N2O2 CH$EXACT_MASS: 312.18378 CH$SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2 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 135526-78-2 CH$LINK: KEGG D00471 CH$LINK: PUBCHEM CID:4891 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4722 CH$LINK: COMPTOX DTXSID9021182
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.191 MS$FOCUSED_ION: PRECURSOR_M/Z 313.1911 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0ik9-0049000000-02c2bbc25fcb21061ef8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0853 C6H11+ 1 83.0855 -2.61 111.0804 C7H11O+ 1 111.0804 -0.19 132.0801 C9H10N+ 1 132.0808 -4.96 146.0963 C10H12N+ 1 146.0964 -1.13 174.0913 C11H12NO+ 1 174.0913 -0.29 175.1231 C11H15N2+ 1 175.123 0.43 203.1177 C12H15N2O+ 1 203.1179 -0.74 285.1959 C18H25N2O+ 1 285.1961 -1.02 313.1909 C19H25N2O2+ 1 313.1911 -0.4 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 83.0853 20524104 34 111.0804 2743099.8 4 132.0801 1905096.1 3 146.0963 3759066.5 6 174.0913 1525674.9 2 175.1231 1061137.5 1 203.1177 306650080 508 285.1959 2504964.8 4 313.1909 602181376 999 //