MassBank Record: EQ327206

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Praziquantel; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ327206
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-001i-3900000000-21cde0d9fc368991b837 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 2.43 53.0387 C4H5+ 1 53.0386 1.57 54.0339 C3H4N+ 1 54.0338 1.93 55.0543 C4H7+ 1 55.0542 1.33 58.0288 C2H4NO+ 1 58.0287 0.86 67.0542 C5H7+ 1 67.0542 0.05 67.9893 C3O2+ 1 67.9893 0.73 72.0443 C3H6NO+ 1 72.0444 -0.56 77.0385 C6H5+ 1 77.0386 -0.73 79.0542 C6H7+ 1 79.0542 0.17 81.0698 C6H9+ 1 81.0699 -0.7 83.0855 C6H11+ 1 83.0855 -0.32 91.0542 C7H7+ 1 91.0542 -0.51 95.049 C6H7O+ 1 95.0491 -1.17 103.0542 C8H7+ 1 103.0542 -0.06 105.0699 C8H9+ 1 105.0699 0.03 115.0542 C9H7+ 1 115.0542 -0.32 116.062 C9H8+ 1 116.0621 -0.7 117.0572 C8H7N+ 1 117.0573 -0.69 117.0698 C9H9+ 1 117.0699 -0.74 118.0651 C8H8N+ 1 118.0651 -0.3 119.0854 C9H11+ 1 119.0855 -0.64 127.0539 C10H7+ 1 127.0542 -2.26 128.062 C10H8+ 1 128.0621 -0.4 129.0698 C10H9+ 1 129.0699 -0.52 130.0651 C9H8N+ 1 130.0651 0.03 131.073 C9H9N+ 1 131.073 0.15 132.0807 C9H10N+ 1 132.0808 -0.19 143.0731 C10H9N+ 1 143.073 0.83 144.0808 C10H10N+ 1 144.0808 0.52 145.0649 C10H9O+ 1 145.0648 0.82 145.0886 C10H11N+ 1 145.0886 0.13 146.0964 C10H12N+ 1 146.0964 -0.18 155.0602 C10H7N2+ 1 155.0604 -1.38 156.0809 C11H10N+ 1 156.0808 0.73 158.0964 C11H12N+ 1 158.0964 -0.16 171.0917 C11H11N2+ 1 171.0917 -0.09 173.1073 C11H13N2+ 1 173.1073 -0.09 174.0913 C11H12NO+ 1 174.0913 -0.17 185.1073 C12H13N2+ 1 185.1073 -0.13 203.1178 C12H15N2O+ 1 203.1179 -0.59 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 53.0023 763580.7 9 53.0387 3283367.5 40 54.0339 223731.1 2 55.0543 29742424 364 58.0288 247130.1 3 67.0542 135227.3 1 67.9893 185279 2 72.0443 7071593.5 86 77.0385 169171.2 2 79.0542 633182.2 7 81.0698 285973.1 3 83.0855 57305892 702 91.0542 3774892.2 46 95.049 355251 4 103.0542 2502746.8 30 105.0699 10982256 134 115.0542 8631614 105 116.062 823213.7 10 117.0572 7256270.5 88 117.0698 15039360 184 118.0651 314349 3 119.0854 1255923.6 15 127.0539 363003.5 4 128.062 14243456 174 129.0698 33857828 415 130.0651 14413944 176 131.073 9913085 121 132.0807 81482288 999 143.0731 1259956.6 15 144.0808 8935264 109 145.0649 1896194.2 23 145.0886 11322106 138 146.0964 20527650 251 155.0602 2196675.2 26 156.0809 319012.3 3 158.0964 2390616.8 29 171.0917 213340.7 2 173.1073 172087 2 174.0913 20418594 250 185.1073 214196.6 2 203.1178 240775.9 2 //