MassBank Record: SM842702



 Lenacil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM842702
RECORD_TITLE: Lenacil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8427

CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H18N2O2 CH$EXACT_MASS: 234.13683 CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) CH$LINK: CAS 1/08/2164 CH$LINK: CHEBI 6407 CH$LINK: KEGG C11200 CH$LINK: PUBCHEM CID:16559 CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15699
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.144 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 207.1489 MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 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 2.3.1
PK$SPLASH: splash10-0udi-0900000000-a6ff74c5e6b8bee5a802 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.47 82.0651 C5H8N+ 1 82.0651 -0.04 83.0855 C6H11+ 1 83.0855 -0.04 110.0601 C6H8NO+ 1 110.06 0.17 135.0553 C7H7N2O+ 1 135.0553 0.07 136.0393 C7H6NO2+ 1 136.0393 -0.38 153.0658 C7H9N2O2+ 1 153.0659 -0.11 235.1441 C13H19N2O2+ 1 235.1441 0.11 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 55.0544 418783.7 3 82.0651 1041752.2 9 83.0855 1182503.8 10 110.0601 976866.2 8 135.0553 1299282.1 11 136.0393 2524610 22 153.0658 112068096 999 235.1441 12388655 110 //