ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 4740
CH$LINK: COMPTOX DTXSID7023510

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//