MassBank Record: EA019506



 Primidone; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA019506
RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 75%; 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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-9500000000-f9d1e48f1afbc27fce53 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 0.04 106.0651 C7H8N+ 1 106.0651 -0.34 115.0541 C9H7+ 1 115.0542 -0.75 117.0699 C9H9+ 1 117.0699 -0.23 119.086 C9H11+ 1 119.0855 3.64 131.0856 C10H11+ 1 131.0855 0.41 133.0526 C8H7NO+ 1 133.0522 2.59 134.0964 C9H12N+ 1 134.0964 -0.57 146.0599 C9H8NO+ 1 146.06 -0.62 162.0907 C10H12NO+ 1 162.0913 -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 //