ACCESSION: EA019504
RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 4740
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  91.0542 1 C7H7+ 91.0542 -0.51
  106.065 1 C7H8N+ 106.0651 -0.81
  117.0697 1 C9H9+ 117.0699 -1.17
  119.0854 1 C9H11+ 119.0855 -0.81
  131.0849 1 C10H11+ 131.0855 -4.71
  134.0963 1 C9H12N+ 134.0964 -0.94
  145.0648 1 C10H9O+ 145.0648 -0.01
  162.0912 1 C10H12NO+ 162.0913 -0.8
  174.0912 1 C11H12NO+ 174.0913 -0.86
  176.1078 1 C11H14NO+ 176.107 4.82
  219.1122 1 C12H15N2O2+ 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
