ACCESSION: MSBNK-Athens_Univ-AU254404
RECORD_TITLE: Lenacil; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2544

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$EXACT_MASS: 234.1368278
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.324 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 212.0828
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udr-0900000000-2e533ccb1b32643302d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0599 C6H8NO+ 1 110.06 -1.61
  135.054 C7H7N2O+ 1 135.0553 -9.23
  136.0379 C7H6NO2+ 1 136.0393 -10.59
  137.0413 C6[13]CH6NO2+ 1 137.0432 -13.68
  151.0494 C7H7N2O2+ 1 151.0502 -5.35
  153.0646 C7H9N2O2+ 1 153.0659 -8.46
  154.0676 C6[13]CH9N2O2+ 1 154.0698 -13.87
  155.0693 C7H9N2O[18]O+ 1 155.0706 -8.66
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  110.0599 1072 6
  135.054 42604 247
  136.0379 88544 513
  137.0413 6212 36
  151.0494 884 5
  153.0646 172104 999
  154.0676 16140 93
  155.0693 1132 6
//