MassBank Record: AU220212

Home Search Record Index Data Privacy Imprint


Praziquantel; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU220212
RECORD_TITLE: Praziquantel; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2202

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$EXACT_MASS: 312.1837780 CH$SMILES: c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4 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$LINK: PUBCHEM CID:4891 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4722 CH$LINK: COMPTOX DTXSID9021182
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.515 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.1935 MS$FOCUSED_ION: PRECURSOR_M/Z 313.1911 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0089-0900000000-1f2dfa6d7b4035342cb7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0547 C9H7+ 1 115.0542 4.49 116.0587 C4H8N2O2+ 1 116.058 5.43 117.0581 C8H7N+ 1 117.0573 6.47 117.0703 C9H9+ 1 117.0699 3.43 118.064 C8H8N+ 1 118.0651 -9.16 118.0732 C4H10N2O2+ 1 118.0737 -4.09 119.0851 C9H11+ 1 119.0855 -3.87 127.0544 C10H7+ 1 127.0542 1.47 128.0622 C10H8+ 1 128.0621 1.09 129.0702 C10H9+ 1 129.0699 2.18 130.0659 C9H8N+ 1 130.0651 5.76 131.0731 C9H9N+ 1 131.073 1.22 132.0813 C9H10N+ 1 132.0808 4.31 133.0843 C8[13]CH10N+ 1 133.0847 -2.72 143.073 C10H9N+ 1 143.073 0.2 144.0813 C10H10N+ 1 144.0808 3.37 145.0649 C10H9O+ 1 145.0648 0.7 145.0886 C10H11N+ 1 145.0886 0.14 146.097 C10H12N+ 1 146.0964 3.81 147.1004 C9[13]CH12N+ 1 147.1003 0.17 155.0612 C10H7N2+ 1 155.0604 5.02 156.0835 C11H10N+ 1 156.0808 17.73 158.0973 C11H12N+ 1 158.0964 5.3 159.1004 C11H13N+ 1 159.1043 -23.91 173.1089 C11H13N2+ 1 173.1073 8.86 174.092 C11H12NO+ 1 174.0913 3.73 175.0957 C10[13]CH12NO+ 1 175.0952 2.7 175.1221 C11H15N2+ 1 175.123 -5.01 176.0986 C10H12N2O+ 1 176.0944 23.85 185.1073 C12H13N2+ 1 185.1073 -0.16 186.0923 C12H12NO+ 1 186.0913 5.24 203.1197 C12H15N2O+ 1 203.1179 8.94 204.1223 C12H16N2O+ 1 204.1257 -16.69 256.1699 C17H22NO+ 1 256.1696 1.14 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 115.0547 3864 56 116.0587 684 10 117.0581 4336 63 117.0703 4148 61 118.064 544 8 118.0732 504 7 119.0851 448 6 127.0544 920 13 128.0622 8848 130 129.0702 21528 316 130.0659 8932 131 131.0731 7028 103 132.0813 67848 999 133.0843 6668 98 143.073 1176 17 144.0813 8168 120 145.0649 1572 23 145.0886 6972 102 146.097 20680 304 147.1004 3180 46 155.0612 1616 23 156.0835 428 6 158.0973 4312 63 159.1004 920 13 173.1089 1060 15 174.092 43208 636 175.0957 5328 78 175.1221 708 10 176.0986 368 5 185.1073 1364 20 186.0923 428 6 203.1197 3848 56 204.1223 784 11 256.1699 1184 17 //