MassBank Record: EQ327205

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Praziquantel; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ327205
RECORD_TITLE: Praziquantel; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-001i-4900000000-77a7f036670b581c354c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0231 C4H3+ 1 51.0229 3.01 53.0023 C3HO+ 1 53.0022 2.81 53.0387 C4H5+ 1 53.0386 1.57 55.0543 C4H7+ 1 55.0542 1.33 58.0288 C2H4NO+ 1 58.0287 1.72 67.0542 C5H7+ 1 67.0542 -0.4 67.9892 C3O2+ 1 67.9893 -1.04 72.0443 C3H6NO+ 1 72.0444 -0.56 79.0542 C6H7+ 1 79.0542 -0.59 83.0855 C6H11+ 1 83.0855 -0.32 91.0542 C7H7+ 1 91.0542 -0.51 103.0542 C8H7+ 1 103.0542 -0.55 105.0699 C8H9+ 1 105.0699 0.22 115.0541 C9H7+ 1 115.0542 -0.84 117.0572 C8H7N+ 1 117.0573 -0.6 117.0698 C9H9+ 1 117.0699 -0.66 118.0649 C8H8N+ 1 118.0651 -1.57 119.0854 C9H11+ 1 119.0855 -0.98 128.062 C10H8+ 1 128.0621 -0.17 129.0698 C10H9+ 1 129.0699 -0.36 130.0651 C9H8N+ 1 130.0651 -0.12 131.0729 C9H9N+ 1 131.073 -0.08 131.0855 C10H11+ 1 131.0855 -0.59 132.0808 C9H10N+ 1 132.0808 -0.12 143.0729 C10H9N+ 1 143.073 -0.21 144.0808 C10H10N+ 1 144.0808 0.24 145.0648 C10H9O+ 1 145.0648 -0.15 145.0887 C10H11N+ 1 145.0886 0.41 146.0964 C10H12N+ 1 146.0964 -0.11 155.0604 C10H7N2+ 1 155.0604 0.1 156.0807 C11H10N+ 1 156.0808 -0.29 158.0964 C11H12N+ 1 158.0964 -0.16 171.0918 C11H11N2+ 1 171.0917 0.62 173.1077 C11H13N2+ 1 173.1073 1.88 174.0913 C11H12NO+ 1 174.0913 -0.17 175.1231 C11H15N2+ 1 175.123 0.49 185.1074 C12H13N2+ 1 185.1073 0.19 186.0921 C12H12NO+ 1 186.0913 3.97 203.1179 C12H15N2O+ 1 203.1179 0.05 256.1699 C17H22NO+ 1 256.1696 1.4 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 51.0231 143453.8 1 53.0023 701966.9 5 53.0387 2295834.2 19 55.0543 16450584 136 58.0288 285634.8 2 67.0542 166985.8 1 67.9892 247218.8 2 72.0443 11341932 93 79.0542 187354 1 83.0855 120619232 999 91.0542 1474478.9 12 103.0542 1486529.9 12 105.0699 4861721.5 40 115.0541 3622289.2 30 117.0572 2685681.2 22 117.0698 12892848 106 118.0649 593637.7 4 119.0854 805247.8 6 128.062 6607210.5 54 129.0698 35188936 291 130.0651 8006649 66 131.0729 6378357 52 131.0855 340612.7 2 132.0808 98146184 812 143.0729 331599.6 2 144.0808 7753691.5 64 145.0648 773000.9 6 145.0887 7486040.5 62 146.0964 34914704 289 155.0604 1069204.1 8 156.0807 320041.8 2 158.0964 6071804.5 50 171.0918 167662.5 1 173.1077 322473 2 174.0913 66620012 551 175.1231 905178.8 7 185.1074 813568.3 6 186.0921 267275.8 2 203.1179 4476194.5 37 256.1699 189807 1 //