ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$COMPOUND_CLASS: N/A; Environmental Standard
CH$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 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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//