ACCESSION: MSBNK-Eawag-EA019504
RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 195

CH$NAME: Primidone
CH$NAME: Primaclone
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: 218.1055
CH$SMILES: c1(ccccc1)C2(C(=O)NCNC2=O)CC
CH$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$LINK: PUBCHEM CID:4909
CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4740
CH$LINK: COMPTOX DTXSID7023510

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.1132
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-01ox-4900000000-2a6eec3c8ff19123ac27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.51
  106.065 C7H8N+ 1 106.0651 -0.81
  117.0697 C9H9+ 1 117.0699 -1.17
  119.0854 C9H11+ 1 119.0855 -0.81
  131.0849 C10H11+ 1 131.0855 -4.71
  134.0963 C9H12N+ 1 134.0964 -0.94
  145.0648 C10H9O+ 1 145.0648 -0.01
  162.0912 C10H12NO+ 1 162.0913 -0.8
  174.0912 C11H12NO+ 1 174.0913 -0.86
  176.1078 C11H14NO+ 1 176.107 4.82
  219.1122 C12H15N2O2+ 1 219.1128 -2.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.0542 349391.5 999
  106.065 82446.6 235
  117.0697 56554.2 161
  119.0854 105988.4 303
  131.0849 5443.6 15
  134.0963 28517.2 81
  145.0648 10868.3 31
  162.0912 338226.7 967
  174.0912 6192.6 17
  176.1078 4926.4 14
  219.1122 5520.8 15
//