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MassBank Record: KO003789

Primidone; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003789
RECORD_TITLE: Primidone; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P061

CH$NAME: Primidone
CH$NAME: 5-Phenyl-5-ethyl-Hexahydropyrimidine-4,6-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H14N2O2
CH$EXACT_MASS: 218.10553
CH$SMILES: CCC(C(=O)2)(C(=O)NCN2)c(c1)cccc1
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$LINK: KEGG C07371
CH$LINK: NIKKAJI J3.260C
CH$LINK: PUBCHEM SID:9575
CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023510

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 219
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0uxr-1950000000-9a26803c7d536d7535be
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.300 89109.0 80
  68.900 39604.0 36
  84.900 19802.0 18
  86.500 19802.0 18
  90.800 24752.5 22
  96.400 9901.0 9
  104.100 1108912.0 999
  105.000 207921.0 187
  112.400 29703.0 27
  119.400 34653.5 31
  123.800 34653.5 31
  129.000 24752.5 22
  140.900 34653.5 31
  146.900 9901.0 9
  161.100 29703.0 27
  162.000 178218.0 161
  170.300 29703.0 27
  203.200 39604.0 36
  219.200 935644.5 843
//

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