ACCESSION: EA019506
RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 0.04
  106.0651 1 C7H8N+ 106.0651 -0.34
  115.0541 1 C9H7+ 115.0542 -0.75
  117.0699 1 C9H9+ 117.0699 -0.23
  119.086 1 C9H11+ 119.0855 3.64
  131.0856 1 C10H11+ 131.0855 0.41
  133.0526 1 C8H7NO+ 133.0522 2.59
  134.0964 1 C9H12N+ 134.0964 -0.57
  146.0599 1 C9H8NO+ 146.06 -0.62
  162.0907 1 C10H12NO+ 162.0913 -3.7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0542 362702.6 999
  106.0651 44537.5 122
  115.0541 11769.5 32
  117.0699 97167.7 267
  119.086 10268.1 28
  131.0856 3684 10
  133.0526 7756.4 21
  134.0964 33307.4 91
  146.0599 3426.7 9
  162.0907 12786 35
