ACCESSION: MSBNK-Athens_Univ-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
//