MassBank Record: EA019505



 Primidone; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019505
RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 60%; 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$LINK: CHEMSPIDER 4740
AC$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 60 % (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$SPLASH: splash10-0006-9800000000-6cf73d06072a870130a9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.18 106.0651 C7H8N+ 1 106.0651 -0.15 115.0542 C9H7+ 1 115.0542 -0.41 117.0698 C9H9+ 1 117.0699 -0.48 119.0854 C9H11+ 1 119.0855 -0.9 131.0855 C10H11+ 1 131.0855 0.02 133.0516 C8H7NO+ 1 133.0522 -4.32 134.0963 C9H12N+ 1 134.0964 -0.64 146.0969 C10H12N+ 1 146.0964 3.59 162.0912 C10H12NO+ 1 162.0913 -0.68 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 91.0542 391890.5 999 106.0651 58580.7 149 115.0542 8136.3 20 117.0698 109126.7 278 119.0854 35940.8 91 131.0855 6679.8 17 133.0516 2793.6 7 134.0963 37917.4 96 146.0969 2279.2 5 162.0912 90240.2 230 //