MassBank Record: UF409501



 Primidone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409501
RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4095

CH$NAME: Primidone CH$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: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 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$LINK: CHEBI 8412 CH$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 18.377 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-wz00000000-8251f44f80079a017e49 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0543 C7H7+ 1 91.0542 0.55 106.0652 C7H8N+ 1 106.0651 0.52 115.0545 C9H7+ 1 115.0542 2.68 117.07 C9H9+ 1 117.0699 0.77 119.0856 C9H11+ 1 119.0855 0.58 123.0234 C10H3+ 1 123.0229 4.09 131.0855 C10H11+ 1 131.0855 -0.25 134.0966 C9H12N+ 1 134.0964 1.42 145.0655 C10H9O+ 1 145.0648 4.76 162.0916 C10H12NO+ 1 162.0913 1.39 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 91.0543 231103.5 999 106.0652 40519.9 175 115.0545 3157 13 117.07 51903.8 224 119.0856 33861.9 146 123.0234 9686.4 41 131.0855 2489.7 10 134.0966 20118.5 86 145.0655 2455.7 10 162.0916 83204.6 359 //