ACCESSION: MSBNK-UFZ-UF404701
RECORD_TITLE: Lenacil; 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
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 2164-08-1
CH$LINK: CHEBI 6407
CH$LINK: KEGG C11200
CH$LINK: PUBCHEM CID:16559
CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15699
CH$LINK: COMPTOX DTXSID9042093

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 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$SPLASH: splash10-0udi-1900000000-bbc4626e983ab41edd79
PK$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 -0.44
  97.0071 C8H+ 1 97.0073 -2.25
  110.06 C6H8NO+ 1 110.06 -0.49
  121.0078 C10H+ 1 121.0073 4.16
  133.0075 C11H+ 1 133.0073 1.65
  135.0554 C7H7N2O+ 1 135.0553 0.67
  136.0394 C7H6NO2+ 1 136.0393 0.34
  151.0182 C11H3O+ 1 151.0178 2.33
  153.0658 C7H9N2O2+ 1 153.0659 -0.37
  179.1067 C11H15O2+ 1 179.1067 0.05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  72.0443 142612.5 240
  82.065 4116.2 6
  83.0855 3489.6 5
  97.0071 1383.1 2
  110.06 4448.3 7
  121.0078 2314.5 3
  133.0075 60220.9 101
  135.0554 8048.1 13
  136.0394 14680 24
  151.0182 3966.4 6
  153.0658 592127 999
  179.1067 2061 3
//