MassBank Record: SM850201



 Primidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM850201
RECORD_TITLE: Primidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8502

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$EXACT_MASS: 218.10553 CH$SMILES: CCC1(C(=O)NCNC1=O)c1ccccc1 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$LINK: CHEMSPIDER 4740
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.372 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 294.1597 MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03xu-2900000000-c1f7b0b63b199254dd07 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.09 95.0491 C6H7O+ 1 95.0491 -0.61 105.0698 C8H9+ 1 105.0699 -0.97 106.0651 C7H8N+ 1 106.0651 0 115.0544 C9H7+ 1 115.0542 1.6 117.0699 C9H9+ 1 117.0699 0.02 119.0855 C9H11+ 1 119.0855 0.03 131.0855 C10H11+ 1 131.0855 -0.21 133.0522 C8H7NO+ 1 133.0522 -0.39 134.0964 C9H12N+ 1 134.0964 -0.34 144.081 C10H10N+ 1 144.0808 1.61 145.0648 C10H9O+ 1 145.0648 -0.1 146.0965 C10H12N+ 1 146.0964 0.24 147.0678 C9H9NO+ 1 147.0679 -0.19 162.0913 C10H12NO+ 1 162.0913 -0.17 174.0914 C11H12NO+ 1 174.0913 0.26 176.1069 C11H14NO+ 1 176.107 -0.39 201.1024 C12H13N2O+ 1 201.1022 0.81 208.097 C11H14NO3+ 1 208.0968 0.93 219.1128 C12H15N2O2+ 1 219.1128 0 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 91.0542 2088566.8 502 95.0491 18712.5 4 105.0698 6444.2 1 106.0651 717342.2 172 115.0544 15166 3 117.0699 551982.1 132 119.0855 1576698.8 379 131.0855 41418.3 9 133.0522 6532.6 1 134.0964 179938.7 43 144.081 12535.4 3 145.0648 103040 24 146.0965 25588.3 6 147.0678 4953.5 1 162.0913 4152589 999 174.0914 192536.8 46 176.1069 20334.2 4 201.1024 4894.8 1 208.097 42453.4 10 219.1128 654986.8 157 //