MassBank Record: UF404702



 Lenacil; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404702
RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 80; 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 4047

CH$NAME: Lenacil CH$NAME: 3-Cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H18N2O2 CH$EXACT_MASS: 234.1368 CH$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 8/1/2164 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: 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 80 (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$CHROMATOGRAPHY: RETENTION_TIME 23.559 min AC$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-nz00000000-3b5d48145d1237a1d6d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0443 C3H6NO+ 1 72.0444 -1.85 82.065 C5H8N+ 1 82.0651 -1.09 83.0855 C6H11+ 1 83.0855 -0.53 97.0072 C8H+ 1 97.0073 -0.28 110.0599 C6H8NO+ 1 110.06 -0.98 121.0073 C10H+ 1 121.0073 0.12 133.0076 C11H+ 1 133.0073 2.8 135.0552 C7H7N2O+ 1 135.0553 -0.57 136.0392 C7H6NO2+ 1 136.0393 -1 153.0658 C7H9N2O2+ 1 153.0659 -0.57 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 72.0443 289167.2 999 82.065 32287.5 111 83.0855 2534.9 8 97.0072 2134.8 7 110.0599 45316.1 156 121.0073 2691.6 9 133.0076 7885.4 27 135.0552 53413.9 184 136.0392 98827.5 341 153.0658 283904.5 980 //