MassBank Record: EQ327204

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Praziquantel; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ327204
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-001i-5910000000-2a141277a2d28d23bfd0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.01 55.0543 C4H7+ 1 55.0542 0.79 72.0443 C3H6NO+ 1 72.0444 -0.97 83.0855 C6H11+ 1 83.0855 -0.68 105.0699 C8H9+ 1 105.0699 -0.06 111.0804 C7H11O+ 1 111.0804 0.08 115.0541 C9H7+ 1 115.0542 -1.36 117.057 C8H7N+ 1 117.0573 -2.48 117.0698 C9H9+ 1 117.0699 -0.91 118.0651 C8H8N+ 1 118.0651 0.04 119.0855 C9H11+ 1 119.0855 -0.14 128.062 C10H8+ 1 128.0621 -0.64 129.0698 C10H9+ 1 129.0699 -0.75 130.0651 C9H8N+ 1 130.0651 -0.2 131.073 C9H9N+ 1 131.073 0.38 131.0855 C10H11+ 1 131.0855 -0.13 132.0807 C9H10N+ 1 132.0808 -0.42 143.0731 C10H9N+ 1 143.073 0.97 144.0808 C10H10N+ 1 144.0808 0.03 145.0886 C10H11N+ 1 145.0886 -0.21 146.0964 C10H12N+ 1 146.0964 -0.31 155.0602 C10H7N2+ 1 155.0604 -0.93 156.0805 C11H10N+ 1 156.0808 -1.7 158.0964 C11H12N+ 1 158.0964 -0.35 171.0913 C11H11N2+ 1 171.0917 -2.48 173.1073 C11H13N2+ 1 173.1073 0.15 174.0913 C11H12NO+ 1 174.0913 -0.29 175.1229 C11H15N2+ 1 175.123 -0.66 176.1066 C11H14NO+ 1 176.107 -2.05 185.1072 C12H13N2+ 1 185.1073 -0.67 186.0913 C12H12NO+ 1 186.0913 -0.22 203.1177 C12H15N2O+ 1 203.1179 -0.83 256.1696 C17H22NO+ 1 256.1696 -0.04 285.196 C18H25N2O+ 1 285.1961 -0.56 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 53.0386 1235262.1 5 55.0543 5139577.5 23 72.0443 9505144 43 83.0855 217878976 999 105.0699 2659410.2 12 111.0804 337036.7 1 115.0541 1250222 5 117.057 1049302.4 4 117.0698 5981125.5 27 118.0651 314064.3 1 119.0855 272569.8 1 128.062 2274278.2 10 129.0698 24322240 111 130.0651 4631707 21 131.073 4080709 18 131.0855 278223.1 1 132.0807 104320352 478 143.0731 325577.7 1 144.0808 7514185.5 34 145.0886 2711606 12 146.0964 42381684 194 155.0602 252458.6 1 156.0805 629989.5 2 158.0964 11295951 51 171.0913 375825.3 1 173.1073 1495661.2 6 174.0913 136764752 627 175.1229 6137098 28 176.1066 336633.6 1 185.1072 2766198 12 186.0913 1129647 5 203.1177 43820796 200 256.1696 3634207.8 16 285.196 290164 1 //