MassBank Record: AU151606

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Primidone; LC-ESI-QTOF; MS2; CE: RAMP 18.7-28.0 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151606
RECORD_TITLE: Primidone; LC-ESI-QTOF; MS2; CE: RAMP 18.7-28.0 eV; R=35000; [M+H]+
DATE: 2016.02.29
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 1516

CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N2O2 CH$EXACT_MASS: 218.1055277 CH$SMILES: CCC1(C(=NCN=C1O)O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: CHEBI 8412 CH$LINK: KEGG C07371 CH$LINK: PUBCHEM CID:4909 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4740 CH$LINK: COMPTOX DTXSID7023510
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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 18.7-28.0 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.426 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 256.0154 MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 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: splash10-03di-0900000000-cd2ff1c9796dadddc1c4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0481 C3H7O+ 1 59.0491 -17.43 91.054 C7H7+ 1 91.0542 -2.43 92.0565 C2H8N2O2+ 1 92.058 -16.44 106.0649 C7H8N+ 1 106.0651 -1.96 115.0537 C9H7+ 1 115.0542 -4.36 117.0695 C9H9+ 1 117.0699 -3.39 119.0848 C9H11+ 1 119.0855 -5.8 120.0887 C4H12N2O2+ 1 120.0893 -4.82 131.0848 C10H11+ 1 131.0855 -5.25 133.0523 C8H7NO+ 1 133.0522 0.91 134.0591 C8H8NO+ 1 134.06 -7.09 134.0957 C9H12N+ 1 134.0964 -5.37 135.1013 C9H13N+ 1 135.1043 -22.18 145.0636 C10H9O+ 1 145.0648 -8.14 153.0887 C9H13O2+ 1 153.091 -15 155.0701 C11H9N+ 1 155.073 -18.42 162.0908 C10H12NO+ 1 162.0913 -3.42 163.0929 C9[13]CH12NO+ 1 163.0952 -14.12 174.0907 C11H12NO+ 1 174.0913 -3.59 176.1057 C11H14NO+ 1 176.107 -7.38 219.1136 C12H15N2O2+ 1 219.1128 3.47 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 59.0481 788 32 91.054 3496 145 92.0565 464 19 106.0649 680 28 115.0537 736 30 117.0695 3336 138 119.0848 4892 202 120.0887 584 24 131.0848 468 19 133.0523 408 16 134.0591 352 14 134.0957 2292 95 135.1013 300 12 145.0636 1624 67 153.0887 336 13 155.0701 472 19 162.0908 24076 999 163.0929 1912 79 174.0907 532 22 176.1057 332 13 219.1136 732 30 //