ACCESSION: MSBNK-Athens_Univ-AU151601
RECORD_TITLE: Primidone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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(=O)NCNC1=O)C1=CC=CC=C1
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.293 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$FOCUSED_ION: BASE_PEAK 256.0146
MS$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 2.10.1

PK$SPLASH: splash10-03xr-0960000000-5531e61e3743cfaf0547
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.0898 C10H12NO+ 1 162.0913 -9.27
  163.0919 C9[13]CH12NO+ 1 163.0952 -20.68
  174.0911 C11H12NO+ 1 174.0913 -1.39
  190.0852 C11H12NO2+ 1 190.0863 -5.32
  219.1116 C12H15N2O2+ 1 219.1128 -5.57
  220.1138 C11[13]CH15N2O2+ 1 220.1167 -13.32
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  162.0898 7852 999
  163.0919 1324 168
  174.0911 564 71
  190.0852 388 49
  219.1116 6220 791
  220.1138 884 112
//